EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4G278XM8KC

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4G278XM8KC


InChI Key	SHVCKTUQDUTJDT-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCC2
InChI	InChI=1S/C13H18N2O3S/c1-10-6-8-12(9-7-10)19(17,18)15-13(16)14-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H2,14,15,16)

InChI Key

SHVCKTUQDUTJDT-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCCC2

InChI

InChI=1S/C13H18N2O3S/c1-10-6-8-12(9-7-10)19(17,18)15-13(16)14-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H2,14,15,16)

Property Name	Value
Molecular Formula	C13H18N2O3S1
Molecular Weight	282.1
AlogP	2.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	78.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H18N2O3S1

Molecular Weight

282.1

AlogP

2.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

78.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1027-87-8
NORMAN SUSDAT
FDA SRS	4G278XM8KC

Resources

Reference

CAS NUMBER

1027-87-8

NORMAN SUSDAT

FDA SRS

4G278XM8KC

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

TOLPENTAMIDE

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