EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50886295

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50886295


InChI Key	NEKBHBOLMRWRBT-UHFFFAOYSA-N
Smiles	O=C(NC1=CC(Cl)=C(C=C1O)NC(=O)C(OC2=CC=C(C=C2)NS(=O)(=O)CCCC)CCCCCCCCCCCC)C=3C=CC=CC3
InChI	InChI=1/C37H50ClN3O6S/c1-3-5-7-8-9-10-11-12-13-17-20-35(47-30-23-21-29(22-24-30)41-48(45,46)25-6-4-2)37(44)39-32-27-34(42)33(26-31(32)38)40-36(43)28-18-15-14-16-19-28/h14-16,18-19,21-24,26-27,35,41-42H,3-13,17,20,25H2,1-2H3,(H,39,44)(H,40,43)

InChI Key

NEKBHBOLMRWRBT-UHFFFAOYSA-N

Smiles

O=C(NC1=CC(Cl)=C(C=C1O)NC(=O)C(OC2=CC=C(C=C2)NS(=O)(=O)CCCC)CCCCCCCCCCCC)C=3C=CC=CC3

InChI

InChI=1/C37H50ClN3O6S/c1-3-5-7-8-9-10-11-12-13-17-20-35(47-30-23-21-29(22-24-30)41-48(45,46)25-6-4-2)37(44)39-32-27-34(42)33(26-31(32)38)40-36(43)28-18-15-14-16-19-28/h14-16,18-19,21-24,26-27,35,41-42H,3-13,17,20,25H2,1-2H3,(H,39,44)(H,40,43)

Property Name	Value
Molecular Formula	C37H50ClN3O6S
Molecular Weight	699.31
AlogP	10.57
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	22.0
Polar Surface Area	140.81
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C37H50ClN3O6S

Molecular Weight

699.31

AlogP

10.57

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

22.0

Polar Surface Area

140.81

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	63573-38-6
NORMAN SUSDAT
PubChem	112695

Resources

Reference

CAS NUMBER

63573-38-6

NORMAN SUSDAT

PubChem

112695

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

N-[4-[[2-[4-[(BUTYLSULPHONYL)AMINO]PHENOXY]-1-OXOTETRADECYL]AMINO]-5-CHLORO-2-HYDROXYPHENYL]BENZAMIDE

Structure

Physicochemical Descriptors

Cross References