EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9072028

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9072028


InChI Key	UGURZQIXJUOTML-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)CCCl
InChI	InChI=1S/C21H43ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(25)24-28(26,27)20-18-22/h2-20H2,1H3,(H2,23,24,25)

InChI Key

UGURZQIXJUOTML-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)CCCl

InChI

InChI=1S/C21H43ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(25)24-28(26,27)20-18-22/h2-20H2,1H3,(H2,23,24,25)

Property Name	Value
Molecular Formula	C21H43Cl1N2O3S1
Molecular Weight	438.27
AlogP	6.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	78.76
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H43Cl1N2O3S1

Molecular Weight

438.27

AlogP

6.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

78.76

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	70117-12-3
NORMAN SUSDAT
PubChem	112361
ChemSpider	100717.0

Resources

Reference

CAS NUMBER

70117-12-3

NORMAN SUSDAT

PubChem

112361

ChemSpider

100717.0

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-CHLORO-N-[(STEARYLAMINO)CARBONYL]ETHANESULFONAMIDE

Structure

Physicochemical Descriptors

Cross References