EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10226850

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10226850


InChI Key	CPJZPQGYJGXNTO-UHFFFAOYSA-N
Smiles	CCCCNS(=O)(=O)c1cccc2c1c(O)cc(c2)S(=O)(=O)Nc1ccccc1
InChI	InChI=1S/C20H22N2O5S2/c1-2-3-12-21-29(26,27)19-11-7-8-15-13-17(14-18(23)20(15)19)28(24,25)22-16-9-5-4-6-10-16/h4-11,13-14,21-23H,2-3,12H2,1H3

InChI Key

CPJZPQGYJGXNTO-UHFFFAOYSA-N

Smiles

CCCCNS(=O)(=O)c1cccc2c1c(O)cc(c2)S(=O)(=O)Nc1ccccc1

InChI

InChI=1S/C20H22N2O5S2/c1-2-3-12-21-29(26,27)19-11-7-8-15-13-17(14-18(23)20(15)19)28(24,25)22-16-9-5-4-6-10-16/h4-11,13-14,21-23H,2-3,12H2,1H3

Property Name	Value
Molecular Formula	C20H22N2O5S2
Molecular Weight	434.1
AlogP	3.42
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	112.57
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H22N2O5S2

Molecular Weight

434.1

AlogP

3.42

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

112.57

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	75935-43-2
NORMAN SUSDAT
PubChem	5743645
ChemSpider	4675448.0

Resources

Reference

CAS NUMBER

75935-43-2

NORMAN SUSDAT

PubChem

5743645

ChemSpider

4675448.0

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

N1-BUTYL-8-HYDROXY-N6-PHENYLNAPHTHALENE-1,6-DISULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References