EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8071643

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8071643


InChI Key	JWBWZXYYSAFVDI-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)/C/1=C/c1ccc(cc1)N(CCC#N)CCC#N)c1ccc(cc1)S(=O)(=O)O
InChI	InChI=1S/C23H21N5O4S/c1-17-22(23(29)28(26-17)20-8-10-21(11-9-20)33(30,31)32)16-18-4-6-19(7-5-18)27(14-2-12-24)15-3-13-25/h4-11,16H,2-3,14-15H2,1H3,(H,30,31,32)/b22-16+

InChI Key

JWBWZXYYSAFVDI-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)/C/1=C/c1ccc(cc1)N(CCC#N)CCC#N)c1ccc(cc1)S(=O)(=O)O

InChI

InChI=1S/C23H21N5O4S/c1-17-22(23(29)28(26-17)20-8-10-21(11-9-20)33(30,31)32)16-18-4-6-19(7-5-18)27(14-2-12-24)15-3-13-25/h4-11,16H,2-3,14-15H2,1H3,(H,30,31,32)/b22-16+

Property Name	Value
Molecular Formula	C23H21N5O4S1
Molecular Weight	463.13
AlogP	3.37
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	137.86
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C23H21N5O4S1

Molecular Weight

463.13

AlogP

3.37

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

137.86

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	68541-05-9
NORMAN SUSDAT
PubChem	110522
ChemSpider	4942110.0

Resources

Reference

CAS NUMBER

68541-05-9

NORMAN SUSDAT

PubChem

110522

ChemSpider

4942110.0

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

BENZENESULFONIC ACID, 4-[4-[[4-[BIS(2-CYANOETHYL)AMINO]PHENYL]METHYLENE]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-1-YL]-

Structure

Physicochemical Descriptors

Cross References