EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5K3N2D15WW
EPA CompTox	DTXSID2047270

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5K3N2D15WW

EPA CompTox

DTXSID2047270


InChI Key	FCBQJNCAKZSIAH-UHFFFAOYSA-N
Smiles	C1CN(CCC1CC2=CC=C(C=C2)F)CCS(=O)C3=CC4=C(C=C3)NC(=O)O4
InChI	InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)

InChI Key

FCBQJNCAKZSIAH-UHFFFAOYSA-N

Smiles

C1CN(CCC1CC2=CC=C(C=C2)F)CCS(=O)C3=CC4=C(C=C3)NC(=O)O4

InChI

InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)

Property Name	Value
Molecular Formula	C21H23F1N2O3S1
Molecular Weight	402.14
AlogP	3.73
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	66.57
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H23F1N2O3S1

Molecular Weight

402.14

AlogP

3.73

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

66.57

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	253450-09-8
NORMAN SUSDAT
FDA SRS	5K3N2D15WW
PubChem	156328
ChemSpider	137662.0

Resources

Reference

CAS NUMBER

253450-09-8

NORMAN SUSDAT

FDA SRS

5K3N2D15WW

PubChem

156328

ChemSpider

137662.0

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

BESONPRODIL

Structure

Physicochemical Descriptors

Cross References