EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30212896

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30212896


InChI Key	VRTOUXLCIHBNSF-UHFFFAOYSA-N
Smiles	CCN(CCS(=O)(=O)NC)c1cc(C)c(cc1)N=O
InChI	InChI=1S/C12H19N3O3S/c1-4-15(7-8-19(17,18)13-3)11-5-6-12(14-16)10(2)9-11/h5-6,9,13H,4,7-8H2,1-3H3

InChI Key

VRTOUXLCIHBNSF-UHFFFAOYSA-N

Smiles

CCN(CCS(=O)(=O)NC)c1cc(C)c(cc1)N=O

InChI

InChI=1S/C12H19N3O3S/c1-4-15(7-8-19(17,18)13-3)11-5-6-12(14-16)10(2)9-11/h5-6,9,13H,4,7-8H2,1-3H3

Property Name	Value
Molecular Formula	C12H19N3O3S1
Molecular Weight	285.11
AlogP	1.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	78.84
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H19N3O3S1

Molecular Weight

285.11

AlogP

1.77

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

78.84

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	63494-59-7
NORMAN SUSDAT
PubChem	113302
ChemSpider	101542.0

Resources

Reference

CAS NUMBER

63494-59-7

NORMAN SUSDAT

PubChem

113302

ChemSpider

101542.0

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-(ETHYL(3-METHYL-4-NITROSOPHENYL)AMINO)-N-METHYLETHANESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References