EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00226849

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00226849


InChI Key	IMRRSJBOOMBNRC-UHFFFAOYSA-N
Smiles	CCCCNS(=O)(=O)c1cccc2c1c(O)cc(c2)S(=O)(=O)Nc1ccc(Cl)cc1
InChI	InChI=1S/C20H21ClN2O5S2/c1-2-3-11-22-30(27,28)19-6-4-5-14-12-17(13-18(24)20(14)19)29(25,26)23-16-9-7-15(21)8-10-16/h4-10,12-13,22-24H,2-3,11H2,1H3

InChI Key

IMRRSJBOOMBNRC-UHFFFAOYSA-N

Smiles

CCCCNS(=O)(=O)c1cccc2c1c(O)cc(c2)S(=O)(=O)Nc1ccc(Cl)cc1

InChI

InChI=1S/C20H21ClN2O5S2/c1-2-3-11-22-30(27,28)19-6-4-5-14-12-17(13-18(24)20(14)19)29(25,26)23-16-9-7-15(21)8-10-16/h4-10,12-13,22-24H,2-3,11H2,1H3

Property Name	Value
Molecular Formula	C20H21Cl1N2O5S2
Molecular Weight	468.06
AlogP	4.08
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	112.57
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H21Cl1N2O5S2

Molecular Weight

468.06

AlogP

4.08

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

112.57

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	75935-42-1
NORMAN SUSDAT
PubChem	5743644
ChemSpider	4675447.0

Resources

Reference

CAS NUMBER

75935-42-1

NORMAN SUSDAT

PubChem

5743644

ChemSpider

4675447.0

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

N1-BUTYL-N6-(4-CHLOROPHENYL)-8-HYDROXYNAPHTHALENE-1,6-DISULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References