EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H7RJ79CD58
EPA CompTox	DTXSID70232755

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H7RJ79CD58

EPA CompTox

DTXSID70232755


InChI Key	RMVJTBYILZMIFQ-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1
InChI	InChI=1S/C18H22N2O2S/c1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)23(21,22)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3

InChI Key

RMVJTBYILZMIFQ-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1

InChI

InChI=1S/C18H22N2O2S/c1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)23(21,22)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3

Property Name	Value
Molecular Formula	C18H22N2O2S1
Molecular Weight	330.14
AlogP	2.81
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	40.62
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H22N2O2S1

Molecular Weight

330.14

AlogP

2.81

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

40.62

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	83863-42-7
NORMAN SUSDAT
FDA SRS	H7RJ79CD58
PubChem	740953
ChemSpider	647688.0

Resources

Reference

CAS NUMBER

83863-42-7

NORMAN SUSDAT

FDA SRS

H7RJ79CD58

PubChem

740953

ChemSpider

647688.0

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

1-(P-TOLYL)-4-(P-TOLYLSULPHONYL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References