EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L25L4T3TDJ
EPA CompTox	DTXSID60177484

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L25L4T3TDJ

EPA CompTox

DTXSID60177484


InChI Key	NYVUCHSRPCGTTA-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)c1ccccc1)c1ccccc1
InChI	InChI=1S/C25H25NO3S/c1-20-12-14-23(15-13-20)30(28,29)26-18-16-25(17-19-26,22-10-6-3-7-11-22)24(27)21-8-4-2-5-9-21/h2-15H,16-19H2,1H3

InChI Key

NYVUCHSRPCGTTA-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)c1ccccc1)c1ccccc1

InChI

InChI=1S/C25H25NO3S/c1-20-12-14-23(15-13-20)30(28,29)26-18-16-25(17-19-26,22-10-6-3-7-11-22)24(27)21-8-4-2-5-9-21/h2-15H,16-19H2,1H3

Property Name	Value
Molecular Formula	C25H25N1O3S1
Molecular Weight	419.16
AlogP	4.6
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	54.45
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H25N1O3S1

Molecular Weight

419.16

AlogP

4.6

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

54.45

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	22940-59-6
NORMAN SUSDAT
FDA SRS	L25L4T3TDJ
PubChem	89911
ChemSpider	80960.0

Resources

Reference

CAS NUMBER

22940-59-6

NORMAN SUSDAT

FDA SRS

L25L4T3TDJ

PubChem

89911

ChemSpider

80960.0

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-BENZOYL-4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERIDINE

Structure

Physicochemical Descriptors

Cross References