EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8UCD5QHA6J
EPA CompTox	DTXSID10232618

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8UCD5QHA6J

EPA CompTox

DTXSID10232618


InChI Key	WRQIIXLYPOTIEK-UHFFFAOYSA-N
Smiles	CS(=O)(=O)NS(=O)(=O)c1cc(c(Nc2ccc(N)cc2)cc1)[N+](=O)[O-]
InChI	InChI=1S/C13H14N4O6S2/c1-24(20,21)16-25(22,23)11-6-7-12(13(8-11)17(18)19)15-10-4-2-9(14)3-5-10/h2-8,15-16H,14H2,1H3

InChI Key

WRQIIXLYPOTIEK-UHFFFAOYSA-N

Smiles

CS(=O)(=O)NS(=O)(=O)c1cc(c(Nc2ccc(N)cc2)cc1)[N+](=O)[O-]

InChI

InChI=1S/C13H14N4O6S2/c1-24(20,21)16-25(22,23)11-6-7-12(13(8-11)17(18)19)15-10-4-2-9(14)3-5-10/h2-8,15-16H,14H2,1H3

Property Name	Value
Molecular Formula	C13H14N4O6S2
Molecular Weight	386.04
AlogP	1.16
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	161.5
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C13H14N4O6S2

Molecular Weight

386.04

AlogP

1.16

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

161.5

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	83763-50-2
NORMAN SUSDAT
FDA SRS	8UCD5QHA6J
PubChem	5743763
ChemSpider	4675506.0

Resources

Reference

CAS NUMBER

83763-50-2

NORMAN SUSDAT

FDA SRS

8UCD5QHA6J

PubChem

5743763

ChemSpider

4675506.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-((4-AMINOPHENYL)AMINO)-N-(METHYLSULPHONYL)-3-NITROBENZENESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References