EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7M5GRX92JW
EPA CompTox	DTXSID60201192

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7M5GRX92JW

EPA CompTox

DTXSID60201192


InChI Key	KWISCMZQXDJACS-UHFFFAOYSA-N
Smiles	CN(C)S(=O)(=O)c1cc(c(Sc2c(NC=O)cccc2)cc1)[N+](=O)[O-]
InChI	InChI=1S/C15H15N3O5S2/c1-17(2)25(22,23)11-7-8-15(13(9-11)18(20)21)24-14-6-4-3-5-12(14)16-10-19/h3-10H,1-2H3,(H,16,19)

InChI Key

KWISCMZQXDJACS-UHFFFAOYSA-N

Smiles

CN(C)S(=O)(=O)c1cc(c(Sc2c(NC=O)cccc2)cc1)[N+](=O)[O-]

InChI

InChI=1S/C15H15N3O5S2/c1-17(2)25(22,23)11-7-8-15(13(9-11)18(20)21)24-14-6-4-3-5-12(14)16-10-19/h3-10H,1-2H3,(H,16,19)

Property Name	Value
Molecular Formula	C15H15N3O5S2
Molecular Weight	381.05
AlogP	3.21
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	113.11
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C15H15N3O5S2

Molecular Weight

381.05

AlogP

3.21

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

113.11

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	53106-13-1
NORMAN SUSDAT
FDA SRS	7M5GRX92JW
PubChem	104414
ChemSpider	2250.0

Resources

Reference

CAS NUMBER

53106-13-1

NORMAN SUSDAT

FDA SRS

7M5GRX92JW

PubChem

104414

ChemSpider

2250.0

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-((DIMETHYLAMINO)SULPHONYL)-2-NITROPHENYL)THIO)PHENYL)FORMAMIDE

Structure

Physicochemical Descriptors

Cross References