BENZENESULFONAMIDE, N-BUTYL-3-NITRO-4-(PHENYLAMINO)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7072096

Structure

InChI Key QXBHALGSANZZJB-UHFFFAOYSA-N
Smiles CCCCNS(=O)(=O)c1cc(c(Nc2ccccc2)cc1)[N+](=O)[O-]
InChI
InChI=1S/C16H19N3O4S/c1-2-3-11-17-24(22,23)14-9-10-15(16(12-14)19(20)21)18-13-7-5-4-6-8-13/h4-10,12,17-18H,2-3,11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N3O4S1
Molecular Weight 349.11
AlogP 3.42
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 101.34
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 70660-56-9
NORMAN SUSDAT
PubChem 116783
ChemSpider 104389.0
CONTENTS