EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30232756

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30232756


InChI Key	LGBHNNGNTSGBAA-UHFFFAOYSA-N
Smiles	COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1
InChI	InChI=1S/C18H22N2O3S/c1-15-7-9-16(10-8-15)24(21,22)20-13-11-19(12-14-20)17-5-3-4-6-18(17)23-2/h3-10H,11-14H2,1-2H3

InChI Key

LGBHNNGNTSGBAA-UHFFFAOYSA-N

Smiles

COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1

InChI

InChI=1S/C18H22N2O3S/c1-15-7-9-16(10-8-15)24(21,22)20-13-11-19(12-14-20)17-5-3-4-6-18(17)23-2/h3-10H,11-14H2,1-2H3

Property Name	Value
Molecular Formula	C18H22N2O3S1
Molecular Weight	346.14
AlogP	2.51
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	49.85
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H22N2O3S1

Molecular Weight

346.14

AlogP

2.51

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

49.85

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	83863-44-9
NORMAN SUSDAT
PubChem	668965
ChemSpider	582176.0

Resources

Reference

CAS NUMBER

83863-44-9

NORMAN SUSDAT

PubChem

668965

ChemSpider

582176.0

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...

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Last update: Monday, 3 November 2025

1-(2-METHOXYPHENYL)-4-(P-TOLYLSULPHONYL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References