EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5047295

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5047295


InChI Key	HGBGXSPIBLZGHS-SJCJKPOMSA-N
Smiles	CNC1CCC(C2=C1C=C(C=C2)S(=O)(=O)N)C3=CC(=C(C=C3)Cl)Cl
InChI	InChI=1S/C17H18Cl2N2O2S/c1-21-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(9-14(13)17)24(20,22)23/h2-4,6,8-9,12,17,21H,5,7H2,1H3,(H2,20,22,23)/t12-,17-/m0/s1

InChI Key

HGBGXSPIBLZGHS-SJCJKPOMSA-N

Smiles

CNC1CCC(C2=C1C=C(C=C2)S(=O)(=O)N)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C17H18Cl2N2O2S/c1-21-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(9-14(13)17)24(20,22)23/h2-4,6,8-9,12,17,21H,5,7H2,1H3,(H2,20,22,23)/t12-,17-/m0/s1

Property Name	Value
Molecular Formula	C17H18Cl2N2O2S1
Molecular Weight	384.05
AlogP	3.83
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	72.19
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H18Cl2N2O2S1

Molecular Weight

384.05

AlogP

3.83

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

72.19

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	291305-06-1
NORMAN SUSDAT
PubChem	9908126
ChemSpider	8083778.0

Resources

Reference

CAS NUMBER

291305-06-1

NORMAN SUSDAT

PubChem

9908126

ChemSpider

8083778.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

UK-373911

Structure

Physicochemical Descriptors

Cross References