EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K980HZ9QO4
EPA CompTox	DTXSID30234391

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K980HZ9QO4

EPA CompTox

DTXSID30234391


InChI Key	MTERSQYMYBGZTP-UHFFFAOYSA-N
Smiles	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)n(n1)-c1ccccc1
InChI	InChI=1S/C16H16N4O2S/c1-12-11-16(20(18-12)14-5-3-2-4-6-14)19-23(21,22)15-9-7-13(17)8-10-15/h2-11,19H,17H2,1H3

InChI Key

MTERSQYMYBGZTP-UHFFFAOYSA-N

Smiles

Cc1cc(NS(=O)(=O)c2ccc(N)cc2)n(n1)-c1ccccc1

InChI

InChI=1S/C16H16N4O2S/c1-12-11-16(20(18-12)14-5-3-2-4-6-14)19-23(21,22)15-9-7-13(17)8-10-15/h2-11,19H,17H2,1H3

Property Name	Value
Molecular Formula	C16H16N4O2S1
Molecular Weight	328.1
AlogP	2.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	90.01
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H16N4O2S1

Molecular Weight

328.1

AlogP

2.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

90.01

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	852-19-7
NORMAN SUSDAT
FDA SRS	K980HZ9QO4
PubChem	13326
ChemSpider	12761.0

Resources

Reference

CAS NUMBER

852-19-7

NORMAN SUSDAT

FDA SRS

K980HZ9QO4

PubChem

13326

ChemSpider

12761.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SULFAZAMET

Structure

Physicochemical Descriptors

Cross References