EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90240998

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90240998


InChI Key	NAGPEELNXLWGNH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1cc(NC(=O)c2c(O)c3ccccc3cc2)c(cc1)N(CC)CC
InChI	InChI=1S/C39H59N3O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-40-47(45,46)33-27-29-37(42(5-2)6-3)36(31-33)41-39(44)35-28-26-32-24-21-22-25-34(32)38(35)43/h21-22,24-29,31,40,43H,4-20,23,30H2,1-3H3,(H,41,44)

InChI Key

NAGPEELNXLWGNH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1cc(NC(=O)c2c(O)c3ccccc3cc2)c(cc1)N(CC)CC

InChI

InChI=1S/C39H59N3O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-40-47(45,46)33-27-29-37(42(5-2)6-3)36(31-33)41-39(44)35-28-26-32-24-21-22-25-34(32)38(35)43/h21-22,24-29,31,40,43H,4-20,23,30H2,1-3H3,(H,41,44)

Property Name	Value
Molecular Formula	C39H59N3O4S1
Molecular Weight	665.42
AlogP	10.57
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	24.0
Polar Surface Area	102.23
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C39H59N3O4S1

Molecular Weight

665.42

AlogP

10.57

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

24.0

Polar Surface Area

102.23

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	94200-79-0
NORMAN SUSDAT
PubChem	3023965
ChemSpider	2290004.0

Resources

Reference

CAS NUMBER

94200-79-0

NORMAN SUSDAT

PubChem

3023965

ChemSpider

2290004.0

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-(DIETHYLAMINO)-5-((OCTADECYLAMINO)SULPHONYL)PHENYL)-1-HYDROXYNAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References