EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0071592

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0071592


InChI Key	DFKPOYWYIKFZJL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOc1c(cccc1)C(=O)CC(=O)Nc1c(Cl)ccc(c1)S(=O)(=O)Nc1ccccc1
InChI	InChI=1S/C39H53ClN2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-47-38-26-21-20-25-34(38)37(43)31-39(44)41-36-30-33(27-28-35(36)40)48(45,46)42-32-23-18-17-19-24-32/h17-21,23-28,30,42H,2-16,22,29,31H2,1H3,(H,41,44)

InChI Key

DFKPOYWYIKFZJL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOc1c(cccc1)C(=O)CC(=O)Nc1c(Cl)ccc(c1)S(=O)(=O)Nc1ccccc1

InChI

InChI=1S/C39H53ClN2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-47-38-26-21-20-25-34(38)37(43)31-39(44)41-36-30-33(27-28-35(36)40)48(45,46)42-32-23-18-17-19-24-32/h17-21,23-28,30,42H,2-16,22,29,31H2,1H3,(H,41,44)

Property Name	Value
Molecular Formula	C39H53Cl1N2O5S1
Molecular Weight	696.34
AlogP	11.64
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	25.0
Polar Surface Area	105.06
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C39H53Cl1N2O5S1

Molecular Weight

696.34

AlogP

11.64

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

25.0

Polar Surface Area

105.06

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	68516-70-1
NORMAN SUSDAT
PubChem	110430
ChemSpider	99131.0

Resources

Reference

CAS NUMBER

68516-70-1

NORMAN SUSDAT

PubChem

110430

ChemSpider

99131.0

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

BENZENEPROPANAMIDE, N-[2-CHLORO-5-[(PHENYLAMINO)SULFONYL]PHENYL]-2-(OCTADECYLOXY)-.BETA.-OXO-

Structure

Physicochemical Descriptors

Cross References