EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K8X274Y7JQ
EPA CompTox	DTXSID80233096

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K8X274Y7JQ

EPA CompTox

DTXSID80233096


InChI Key	IKVLHXOAZPIFCJ-UHFFFAOYSA-N
Smiles	CN(C)C(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChI	InChI=1S/C21H25ClN2O3S/c1-16-4-10-19(11-5-16)28(26,27)24-14-12-21(13-15-24,20(25)23(2)3)17-6-8-18(22)9-7-17/h4-11H,12-15H2,1-3H3

InChI Key

IKVLHXOAZPIFCJ-UHFFFAOYSA-N

Smiles

CN(C)C(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1

InChI

InChI=1S/C21H25ClN2O3S/c1-16-4-10-19(11-5-16)28(26,27)24-14-12-21(13-15-24,20(25)23(2)3)17-6-8-18(22)9-7-17/h4-11H,12-15H2,1-3H3

Property Name	Value
Molecular Formula	C21H25Cl1N2O3S1
Molecular Weight	420.13
AlogP	3.46
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	57.69
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H25Cl1N2O3S1

Molecular Weight

420.13

AlogP

3.46

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

57.69

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	84176-73-8
NORMAN SUSDAT
FDA SRS	K8X274Y7JQ
PubChem	3019744
ChemSpider	2286837.0

Resources

Reference

CAS NUMBER

84176-73-8

NORMAN SUSDAT

FDA SRS

K8X274Y7JQ

PubChem

3019744

ChemSpider

2286837.0

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)-N,N-DIMETHYL-1-(P-TOLYLSULPHONYL)PIPERIDINE-4-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References