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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:20:06 UTC

Update Date

2021-09-26 23:17:15 UTC

HMDB ID

HMDB0259604

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4'-(9-Acridinylamino)methanesulfonanilide

Description

N-{4-[(9,10-dihydroacridin-9-ylidene)amino]phenyl}methanesulfonamide belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review very few articles have been published on N-{4-[(9,10-dihydroacridin-9-ylidene)amino]phenyl}methanesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4'-(9-acridinylamino)methanesulfonanilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4'-(9-Acridinylamino)methanesulfonanilide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122100202D          

 26 29  0  0  0  0            999 V2000
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 13 26  1  0  0  0  0
M  END

HMDB0259604
     RDKit          3D
4'-(9-Acridinylamino)methanesulfonanilide
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.2810    1.2611    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    0.7771   -0.8402 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.9501    0.4689   -1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    1.9689   -1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.5866   -1.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.6079   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -0.1133   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.1627   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.7299   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.8178   -1.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -0.3415   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.9394   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    1.8184   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    3.1227   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    3.5342   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278    2.6965    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    1.4094    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.5438    1.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.7139    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -1.5656    2.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -2.8653    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -3.3484    1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -2.4939    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.1856    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.2366   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.1835   -2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    2.0497    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.3738    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    1.7169    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.4810   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    0.3341    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.2467    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -1.2649   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.4374   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    3.7543   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    4.5697   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    3.0532    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.1601    3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -3.5145    3.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -4.3810    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -2.8597    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.6858   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -1.5963   -3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  2  0
 26  6  1  0
 24 11  2  0
 17 12  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
M  END


  Mrv1652309122100202D          

 26 29  0  0  0  0            999 V2000
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259604

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)NC1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N3O2S/c1-26(24,25)23-15-12-10-14(11-13-15)21-20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h2-13,23H,1H3,(H,21,22)

> <INCHI_KEY>
QDTNJAYLSJACEQ-UHFFFAOYSA-N

> <FORMULA>
C20H17N3O2S

> <MOLECULAR_WEIGHT>
363.44

> <EXACT_MASS>
363.104147973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.4240662977722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(acridin-9-yl)amino]phenyl}methanesulfonamide

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.319292511333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.47065272502003

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.397516900582605

> <JCHEM_PKA_STRONGEST_BASIC>
8.50344511631013

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
101.22690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(acridin-9-ylamino)phenyl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259604
     RDKit          3D
4'-(9-Acridinylamino)methanesulfonanilide
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.2810    1.2611    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    0.7771   -0.8402 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.9501    0.4689   -1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    1.9689   -1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.5866   -1.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.6079   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -0.1133   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.1627   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.7299   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.8178   -1.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -0.3415   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.9394   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    1.8184   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    3.1227   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    3.5342   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278    2.6965    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    1.4094    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.5438    1.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.7139    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -1.5656    2.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -2.8653    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -3.3484    1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -2.4939    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.1856    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.2366   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.1835   -2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    2.0497    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.3738    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    1.7169    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.4810   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    0.3341    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.2467    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -1.2649   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.4374   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    3.7543   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    4.5697   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    3.0532    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.1601    3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -3.5145    3.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -4.3810    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -2.8597    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.6858   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -1.5963   -3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  2  0
 26  6  1  0
 24 11  2  0
 17 12  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -2.667   6.160   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -1.897   4.826   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.437   7.494   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   13                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0259604
HETATM    1  C1  UNL     1       5.281   1.261   0.839  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.494   0.777  -0.840  1.00  0.00           S  
HETATM    3  O1  UNL     1       6.950   0.469  -1.043  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.134   1.969  -1.697  1.00  0.00           O  
HETATM    5  N1  UNL     1       4.535  -0.587  -1.224  1.00  0.00           N  
HETATM    6  C2  UNL     1       3.115  -0.608  -1.158  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.361  -0.113  -0.133  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.974  -0.163  -0.123  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.305  -0.730  -1.179  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.100  -0.818  -1.242  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.973  -0.342  -0.244  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.475   0.939  -0.244  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.124   1.818  -1.254  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.602   3.123  -1.303  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.454   3.534  -0.298  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.828   2.697   0.722  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.337   1.409   0.741  1.00  0.00           C  
HETATM   18  N3  UNL     1      -3.673   0.544   1.721  1.00  0.00           N  
HETATM   19  C13 UNL     1      -3.200  -0.714   1.750  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.569  -1.566   2.771  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.110  -2.865   2.845  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.254  -3.348   1.875  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.889  -2.494   0.858  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.345  -1.186   0.777  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.043  -1.237  -2.225  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.421  -1.184  -2.228  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.515   2.050   0.984  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.131   0.374   1.487  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.244   1.717   1.216  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.021  -1.481  -1.534  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.869   0.334   0.702  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.441   0.247   0.718  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.574  -1.265  -2.079  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.453   1.437  -2.012  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.287   3.754  -2.119  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.804   4.570  -0.378  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.496   3.053   1.489  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.244  -1.160   3.522  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.415  -3.514   3.656  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.885  -4.381   1.926  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.222  -2.860   0.097  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.530  -1.686  -3.063  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.950  -1.596  -3.075  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   30
CONECT    6    7    7   26
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   25
CONECT   10   11   33
CONECT   11   12   24   24
CONECT   12   13   13   17
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   18
CONECT   18   19   19
CONECT   19   20   24
CONECT   20   21   21   38
CONECT   21   22   39
CONECT   22   23   23   40
CONECT   23   24   41
CONECT   25   26   26   42
CONECT   26   43
END

HMDB0259604
     RDKit          3D
4'-(9-Acridinylamino)methanesulfonanilide
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.2810    1.2611    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    0.7771   -0.8402 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.9501    0.4689   -1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    1.9689   -1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.5866   -1.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -0.6079   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -0.1133   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.1627   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.7299   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.8178   -1.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -0.3415   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    0.9394   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    1.8184   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    3.1227   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    3.5342   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278    2.6965    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    1.4094    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.5438    1.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.7139    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -1.5656    2.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105   -2.8653    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -3.3484    1.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -2.4939    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.1856    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.2366   -2.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.1835   -2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    2.0497    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.3738    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    1.7169    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.4810   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    0.3341    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.2467    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -1.2649   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.4374   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    3.7543   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    4.5697   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    3.0532    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -1.1601    3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -3.5145    3.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -4.3810    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -2.8597    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.6858   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -1.5963   -3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9 25  1  0
 25 26  2  0
 26  6  1  0
 24 11  2  0
 17 12  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{4-[(9,10-dihydroacridin-9-ylidene)amino]phenyl}methanesulphonamide	Generator
4'-(9-Acridinylamino)methanesulphonanilide	Generator

Chemical Formula

C₂₀H₁₇N₃O₂S

Average Molecular Weight

363.44

Monoisotopic Molecular Weight

363.104147973

IUPAC Name

N-{4-[(acridin-9-yl)amino]phenyl}methanesulfonamide

Traditional Name

N-[4-(acridin-9-ylamino)phenyl]methanesulfonamide

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)NC1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1

InChI Identifier

InChI=1S/C20H17N3O2S/c1-26(24,25)23-15-12-10-14(11-13-15)21-20-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)20/h2-13,23H,1H3,(H,21,22)

InChI Key

QDTNJAYLSJACEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
Aminoquinoline
4-aminoquinoline
Sulfanilide
Aniline or substituted anilines
Aminopyridine
Monocyclic benzene moiety
Pyridine
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid amide
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary amine
Azacycle
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.61	ALOGPS
logP	3.32	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.4	ChemAxon
pKa (Strongest Basic)	8.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.23 m³·mol⁻¹	ChemAxon
Polarizability	38.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	214.398	30932474
DeepCCS	[M+Na]+	189.626	30932474
AllCCS	[M+H]+	186.7	32859911
AllCCS	[M+H-H2O]+	183.6	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	183.6	32859911
AllCCS	[M+HCOO]-	182.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-(9-Acridinylamino)methanesulfonanilide	CS(=O)(=O)NC1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1	5294.7	Standard polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide	CS(=O)(=O)NC1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1	3936.5	Standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide	CS(=O)(=O)NC1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1	3726.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-(9-Acridinylamino)methanesulfonanilide,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1)S(C)(=O)=O	3631.3	Semi standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1)S(C)(=O)=O	3295.8	Standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1)S(C)(=O)=O	4763.7	Standard polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(NS(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3554.8	Semi standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(NS(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3257.5	Standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(NS(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	4633.3	Standard polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3478.6	Semi standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3347.0	Standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	4269.6	Standard polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1)S(C)(=O)=O	3851.7	Semi standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1)S(C)(=O)=O	3501.7	Standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=C1)S(C)(=O)=O	4703.7	Standard polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(NS(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3801.4	Semi standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(NS(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3470.2	Standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(NS(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	4607.3	Standard polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3940.1	Semi standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	3784.2	Standard non polar	33892256
4'-(9-Acridinylamino)methanesulfonanilide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C1)C1=C2C=CC=CC2=NC2=CC=CC=C12	4285.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-(9-Acridinylamino)methanesulfonanilide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-1193000000-1644056a98067819497a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-(9-Acridinylamino)methanesulfonanilide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

96850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4'-(9-Acridinylamino)methanesulfonanilide (HMDB0259604)

MOL for HMDB0259604 (4'-(9-Acridinylamino)methanesulfonanilide)

3D MOL for HMDB0259604 (4'-(9-Acridinylamino)methanesulfonanilide)

3D SDF for HMDB0259604 (4'-(9-Acridinylamino)methanesulfonanilide)

3D-SDF for HMDB0259604 (4'-(9-Acridinylamino)methanesulfonanilide)

PDB for HMDB0259604 (4'-(9-Acridinylamino)methanesulfonanilide)

3D PDB for HMDB0259604 (4'-(9-Acridinylamino)methanesulfonanilide)

SMILES for HMDB0259604 (4'-(9-Acridinylamino)methanesulfonanilide)

INCHI for HMDB0259604 (4'-(9-Acridinylamino)methanesulfonanilide)

Structure for HMDB0259604 (4'-(9-Acridinylamino)methanesulfonanilide)

3D Structure for HMDB0259604 (4'-(9-Acridinylamino)methanesulfonanilide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra