EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	392TQL1E2Z
EPA CompTox	DTXSID10186465

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

392TQL1E2Z

EPA CompTox

DTXSID10186465


InChI Key	NSJYMFYVNWVGON-UHFFFAOYSA-N
Smiles	COc1c(cccc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCC1
InChI	InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27)

InChI Key

NSJYMFYVNWVGON-UHFFFAOYSA-N

Smiles

COc1c(cccc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCC1

InChI

InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27)

Property Name	Value
Molecular Formula	C22H27N3O5S1
Molecular Weight	445.17
AlogP	3.38
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	120.58
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H27N3O5S1

Molecular Weight

445.17

AlogP

3.38

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

120.58

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	32797-92-5
NORMAN SUSDAT
FDA SRS	392TQL1E2Z
PubChem	65779
ChemSpider	59199.0

Resources

Reference

CAS NUMBER

32797-92-5

NORMAN SUSDAT

FDA SRS

392TQL1E2Z

PubChem

65779

ChemSpider

59199.0

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

GLISENTIDE

Structure

Physicochemical Descriptors

Cross References