EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40194972

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40194972


InChI Key	ZEGYIHGGFOWHNZ-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C#N)c1ccc(Cl)cc1
InChI	InChI=1S/C19H19ClN2O2S/c1-15-2-8-18(9-3-15)25(23,24)22-12-10-19(14-21,11-13-22)16-4-6-17(20)7-5-16/h2-9H,10-13H2,1H3

InChI Key

ZEGYIHGGFOWHNZ-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C#N)c1ccc(Cl)cc1

InChI

InChI=1S/C19H19ClN2O2S/c1-15-2-8-18(9-3-15)25(23,24)22-12-10-19(14-21,11-13-22)16-4-6-17(20)7-5-16/h2-9H,10-13H2,1H3

Property Name	Value
Molecular Formula	C19H19Cl1N2O2S1
Molecular Weight	374.09
AlogP	3.89
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	61.17
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H19Cl1N2O2S1

Molecular Weight

374.09

AlogP

3.89

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

61.17

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	42138-31-8
NORMAN SUSDAT
PubChem	3016324
ChemSpider	2284285.0

Resources

Reference

CAS NUMBER

42138-31-8

NORMAN SUSDAT

PubChem

3016324

ChemSpider

2284285.0

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-CHLOROPHENYL)-1-(P-TOLYLSULPHONYL)PIPERIDINE-4-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References