EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20855776

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20855776


InChI Key	VJHXSSVOCOBVMI-VZCXRCSSSA-N
Smiles	C1CCN(C(=NS(=O)(=O)C2=CC=C(C=C2)Cl)C1)CCC3=CC=CC=C3
InChI	InChI=1S/C19H21ClN2O2S/c20-17-9-11-18(12-10-17)25(23,24)21-19-8-4-5-14-22(19)15-13-16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8,13-15H2/b21-19-

InChI Key

VJHXSSVOCOBVMI-VZCXRCSSSA-N

Smiles

C1CCN(C(=NS(=O)(=O)C2=CC=C(C=C2)Cl)C1)CCC3=CC=CC=C3

InChI

InChI=1S/C19H21ClN2O2S/c20-17-9-11-18(12-10-17)25(23,24)21-19-8-4-5-14-22(19)15-13-16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8,13-15H2/b21-19-

Property Name	Value
Molecular Formula	C19H21Cl1N2O2S1
Molecular Weight	376.1
AlogP	4.16
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	49.74
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H21Cl1N2O2S1

Molecular Weight

376.1

AlogP

4.16

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

49.74

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	93100-99-3
NORMAN SUSDAT
PubChem	71463939
ChemSpider	10544257.0

Resources

Reference

CAS NUMBER

93100-99-3

NORMAN SUSDAT

PubChem

71463939

ChemSpider

10544257.0

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-CHLORO-N-[1-(2-PHENYLETHYL)PIPERIDIN-2-YLIDENE]BENZENE-1-SULFONAMIDE

Structure

Physicochemical Descriptors

Cross References