BENZENESULFONIC ACID, 5-[[4-(AMINOSULFONYL)-2-NITROPHENYL]AMINO]-2-(PHENYLAMINO)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3072616

Structure

InChI Key DTPZBFSWSXHTAX-UHFFFAOYSA-N
Smiles NS(=O)(=O)c1cc(c(Nc2ccc(Nc3ccccc3)c(c2)S(=O)(=O)O)cc1)[N+](=O)[O-]
InChI
InChI=1S/C18H16N4O7S2/c19-30(25,26)14-7-9-15(17(11-14)22(23)24)21-13-6-8-16(18(10-13)31(27,28)29)20-12-4-2-1-3-5-12/h1-11,20-21H,(H2,19,25,26)(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N4O7S2
Molecular Weight 464.05
AlogP 2.98
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 181.73
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 72829-30-2
NORMAN SUSDAT
PubChem 5491135
ChemSpider 4590455.0
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