EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YM5DDA3LP2
EPA CompTox	DTXSID00193163

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YM5DDA3LP2

EPA CompTox

DTXSID00193163


InChI Key	RWGRZFIQGUSROZ-UHFFFAOYSA-N
Smiles	CS(=O)(=O)Nc1c(cccc1)c1nc2c(cccc2)c(=O)o1
InChI	InChI=1S/C15H12N2O4S/c1-22(19,20)17-13-9-5-2-6-10(13)14-16-12-8-4-3-7-11(12)15(18)21-14/h2-9,17H,1H3

InChI Key

RWGRZFIQGUSROZ-UHFFFAOYSA-N

Smiles

CS(=O)(=O)Nc1c(cccc1)c1nc2c(cccc2)c(=O)o1

InChI

InChI=1S/C15H12N2O4S/c1-22(19,20)17-13-9-5-2-6-10(13)14-16-12-8-4-3-7-11(12)15(18)21-14/h2-9,17H,1H3

Property Name	Value
Molecular Formula	C15H12N2O4S1
Molecular Weight	316.05
AlogP	2.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	89.27
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H12N2O4S1

Molecular Weight

316.05

AlogP

2.23

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

89.27

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	40144-33-0
NORMAN SUSDAT
FDA SRS	YM5DDA3LP2
PubChem	99224
ChemSpider	89643.0

Resources

Reference

CAS NUMBER

40144-33-0

NORMAN SUSDAT

FDA SRS

YM5DDA3LP2

PubChem

99224

ChemSpider

89643.0

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

N-(2-(4-OXO-4H-3,1-BENZOXAZIN-2-YL)PHENYL)METHANESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References