EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	UOOLKMBHYQVDNO-UHFFFAOYSA-N
Smiles	CN(C)CCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1
InChI	InChI=1S/C19H22ClN3O2S/c1-22(2)13-14-26(24,25)18-9-7-17(8-10-18)23-12-11-19(21-23)15-3-5-16(20)6-4-15/h3-10H,11-14H2,1-2H3

InChI Key

UOOLKMBHYQVDNO-UHFFFAOYSA-N

Smiles

CN(C)CCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1

InChI

InChI=1S/C19H22ClN3O2S/c1-22(2)13-14-26(24,25)18-9-7-17(8-10-18)23-12-11-19(21-23)15-3-5-16(20)6-4-15/h3-10H,11-14H2,1-2H3

Property Name	Value
Molecular Formula	C19H22Cl1N3O2S1
Molecular Weight	391.11
AlogP	3.29
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	52.98
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H22Cl1N3O2S1

Molecular Weight

391.11

AlogP

3.29

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

52.98

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	133514-97-3
NORMAN SUSDAT
PubChem	82580
ChemSpider	74523.0

Resources

Reference

CAS NUMBER

133514-97-3

NORMAN SUSDAT

PubChem

82580

ChemSpider

74523.0

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

2-(4-(3-(4-CHLOROPHENYL)-2-PYRAZOLIN-1-YL)PHENYLSULFONYL)ETHYLDIMETHYLAMMONIUM FORMATE

Structure

Physicochemical Descriptors

Cross References