EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30240710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30240710


InChI Key	ASNQBPSYZGXIDK-UHFFFAOYSA-N
Smiles	Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3c(cccc3)C(=O)O)cc2)n1
InChI	InChI=1S/C20H18N4O5S/c1-12-11-13(2)22-20(21-12)24-30(28,29)15-9-7-14(8-10-15)23-18(25)16-5-3-4-6-17(16)19(26)27/h3-11H,1-2H3,(H,23,25)(H,26,27)(H,21,22,24)

InChI Key

ASNQBPSYZGXIDK-UHFFFAOYSA-N

Smiles

Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3c(cccc3)C(=O)O)cc2)n1

InChI

InChI=1S/C20H18N4O5S/c1-12-11-13(2)22-20(21-12)24-30(28,29)15-9-7-14(8-10-15)23-18(25)16-5-3-4-6-17(16)19(26)27/h3-11H,1-2H3,(H,23,25)(H,26,27)(H,21,22,24)

Property Name	Value
Molecular Formula	C20H18N4O5S1
Molecular Weight	426.1
AlogP	2.84
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	138.35
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H18N4O5S1

Molecular Weight

426.1

AlogP

2.84

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

138.35

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	94134-30-2
NORMAN SUSDAT
PubChem	1034587
ChemSpider	889438.0

Resources

Reference

CAS NUMBER

94134-30-2

NORMAN SUSDAT

PubChem

1034587

ChemSpider

889438.0

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-(((4,6-DIMETHYL-2-PYRIMIDINYL)AMINO)SULPHONYL)PHENYL)AMINO)CARBONYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References