EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q9E8W3BU0P
EPA CompTox	DTXSID7069788

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q9E8W3BU0P

EPA CompTox

DTXSID7069788


InChI Key	UVRKWARRCHCTCV-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)N(CCCc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChI	InChI=1S/C22H24N2O2S/c1-18-9-13-21(14-10-18)24(17-5-8-19-6-3-2-4-7-19)27(25,26)22-15-11-20(23)12-16-22/h2-4,6-7,9-16H,5,8,17,23H2,1H3

InChI Key

UVRKWARRCHCTCV-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)N(CCCc1ccccc1)S(=O)(=O)c1ccc(N)cc1

InChI

InChI=1S/C22H24N2O2S/c1-18-9-13-21(14-10-18)24(17-5-8-19-6-3-2-4-7-19)27(25,26)22-15-11-20(23)12-16-22/h2-4,6-7,9-16H,5,8,17,23H2,1H3

Property Name	Value
Molecular Formula	C22H24N2O2S1
Molecular Weight	380.16
AlogP	4.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	63.4
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H24N2O2S1

Molecular Weight

380.16

AlogP

4.41

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

63.4

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	63217-26-5
NORMAN SUSDAT
FDA SRS	Q9E8W3BU0P
PubChem	113148
ChemSpider	101409.0

Resources

Reference

CAS NUMBER

63217-26-5

NORMAN SUSDAT

FDA SRS

Q9E8W3BU0P

PubChem

113148

ChemSpider

101409.0

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

BENZENESULFONAMIDE, 4-AMINO-N-(4-METHYLPHENYL)-N-(3-PHENYLPROPYL)-

Structure

Physicochemical Descriptors

Cross References