EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50866799

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50866799


InChI Key	KNWWADFQECPVGP-UHFFFAOYSA-N
Smiles	O=C(NC1=CC(=CC=C1Cl)NS(=O)(=O)CCCCCCCCCCCCCCCC)C(OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(O)C=C3)C(=O)C(C)(C)C
InChI	InChI=1/C41H57ClN2O8S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-53(48,49)44-31-19-28-36(42)37(30-31)43-40(47)38(39(46)41(2,3)4)52-33-22-26-35(27-23-33)54(50,51)34-24-20-32(45)21-25-34/h19-28,30,38,44-45H,5-18,29H2,1-4H3,(H,43,47)

InChI Key

KNWWADFQECPVGP-UHFFFAOYSA-N

Smiles

O=C(NC1=CC(=CC=C1Cl)NS(=O)(=O)CCCCCCCCCCCCCCCC)C(OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(O)C=C3)C(=O)C(C)(C)C

InChI

InChI=1/C41H57ClN2O8S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-53(48,49)44-31-19-28-36(42)37(30-31)43-40(47)38(39(46)41(2,3)4)52-33-22-26-35(27-23-33)54(50,51)34-24-20-32(45)21-25-34/h19-28,30,38,44-45H,5-18,29H2,1-4H3,(H,43,47)

Property Name	Value
Molecular Formula	C41H57ClN2O8S2
Molecular Weight	804.32
AlogP	10.75
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	24.0
Polar Surface Area	159.43
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C41H57ClN2O8S2

Molecular Weight

804.32

AlogP

10.75

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

24.0

Polar Surface Area

159.43

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	60247-61-2
NORMAN SUSDAT
PubChem	108430

Resources

Reference

CAS NUMBER

60247-61-2

NORMAN SUSDAT

PubChem

108430

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

N-[2-CHLORO-5-[(HEXADECYLSULPHONYL)AMINO]PHENYL]-2-[4-[(4-HYDROXYPHENYL)SULPHONYL]PHENOXY]-4,4-DIMETHYL-3-OXOVALERAMIDE

Structure

Physicochemical Descriptors

Cross References