EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LR469PKW22
EPA CompTox	DTXSID10218194

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LR469PKW22

EPA CompTox

DTXSID10218194


InChI Key	VEHKICBEAPZSJG-UHFFFAOYSA-N
Smiles	CCN(c1ccccc1)S(=O)(=O)c1c(N)ccc(C)c1
InChI	InChI=1S/C15H18N2O2S/c1-3-17(13-7-5-4-6-8-13)20(18,19)15-11-12(2)9-10-14(15)16/h4-11H,3,16H2,1-2H3

InChI Key

VEHKICBEAPZSJG-UHFFFAOYSA-N

Smiles

CCN(c1ccccc1)S(=O)(=O)c1c(N)ccc(C)c1

InChI

InChI=1S/C15H18N2O2S/c1-3-17(13-7-5-4-6-8-13)20(18,19)15-11-12(2)9-10-14(15)16/h4-11H,3,16H2,1-2H3

Property Name	Value
Molecular Formula	C15H18N2O2S1
Molecular Weight	290.11
AlogP	2.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.4
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H18N2O2S1

Molecular Weight

290.11

AlogP

2.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.4

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68003-36-1
NORMAN SUSDAT
FDA SRS	LR469PKW22
PubChem	106348
ChemSpider	95759.0

Resources

Reference

CAS NUMBER

68003-36-1

NORMAN SUSDAT

FDA SRS

LR469PKW22

PubChem

106348

ChemSpider

95759.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-AMINO-N-ETHYL-5-METHYL-N-PHENYLBENZENESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References