EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	876SH4764F
EPA CompTox	DTXSID10201026

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

876SH4764F

EPA CompTox

DTXSID10201026


InChI Key	RXOBKRPNVDTZQF-UHFFFAOYSA-N
Smiles	CNC(=O)N[S](=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1
InChI	InChI=1S/C18H20ClN3O5S/c1-20-18(24)22-28(25,26)14-6-3-12(4-7-14)9-10-21-17(23)15-11-13(19)5-8-16(15)27-2/h3-8,11H,9-10H2,1-2H3,(H,21,23)(H2,20,22,24)

InChI Key

RXOBKRPNVDTZQF-UHFFFAOYSA-N

Smiles

CNC(=O)N[S](=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1

InChI

InChI=1S/C18H20ClN3O5S/c1-20-18(24)22-28(25,26)14-6-3-12(4-7-14)9-10-21-17(23)15-11-13(19)5-8-16(15)27-2/h3-8,11H,9-10H2,1-2H3,(H,21,23)(H2,20,22,24)

Property Name	Value
Molecular Formula	C18H20Cl1N3O5S1
Molecular Weight	425.08
AlogP	2.72
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	120.58
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C18H20Cl1N3O5S1

Molecular Weight

425.08

AlogP

2.72

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

120.58

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	52994-25-9
NORMAN SUSDAT
FDA SRS	876SH4764F

Resources

Reference

CAS NUMBER

52994-25-9

NORMAN SUSDAT

FDA SRS

876SH4764F

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

GLICONDAMIDE

Structure

Physicochemical Descriptors

Cross References