EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40214669

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40214669


InChI Key	DNMYCTLTLUHRRT-UHFFFAOYSA-N
Smiles	Nc1c(Cl)ccc(c1)S(=O)(=O)NCCC#N
InChI	InChI=1S/C9H10ClN3O2S/c10-8-3-2-7(6-9(8)12)16(14,15)13-5-1-4-11/h2-3,6,13H,1,5,12H2

InChI Key

DNMYCTLTLUHRRT-UHFFFAOYSA-N

Smiles

Nc1c(Cl)ccc(c1)S(=O)(=O)NCCC#N

InChI

InChI=1S/C9H10ClN3O2S/c10-8-3-2-7(6-9(8)12)16(14,15)13-5-1-4-11/h2-3,6,13H,1,5,12H2

Property Name	Value
Molecular Formula	C9H10Cl1N3O2S1
Molecular Weight	259.02
AlogP	1.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	95.98
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H10Cl1N3O2S1

Molecular Weight

259.02

AlogP

1.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

95.98

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	64415-13-0
NORMAN SUSDAT
PubChem	97449
ChemSpider	87957.0

Resources

Reference

CAS NUMBER

64415-13-0

NORMAN SUSDAT

PubChem

97449

ChemSpider

87957.0

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

3-AMINO-4-CHLORO-N-(2-CYANOETHYL)BENZENESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References