EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2068501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2068501


InChI Key	NXSOUJMPYKVUMX-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)S(=O)(=O)c1ccc(C)cc1
InChI	InChI=1S/C24H28N2O2S/c1-18-6-16-23(17-7-18)29(27,28)24(19-8-12-21(13-9-19)25(2)3)20-10-14-22(15-11-20)26(4)5/h6-17,24H,1-5H3

InChI Key

NXSOUJMPYKVUMX-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)S(=O)(=O)c1ccc(C)cc1

InChI

InChI=1S/C24H28N2O2S/c1-18-6-16-23(17-7-18)29(27,28)24(19-8-12-21(13-9-19)25(2)3)20-10-14-22(15-11-20)26(4)5/h6-17,24H,1-5H3

Property Name	Value
Molecular Formula	C24H28N2O2S1
Molecular Weight	408.19
AlogP	4.69
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	40.62
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H28N2O2S1

Molecular Weight

408.19

AlogP

4.69

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

40.62

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	49630-05-9
NORMAN SUSDAT
PubChem	170795
ChemSpider	149322.0

Resources

Reference

CAS NUMBER

49630-05-9

NORMAN SUSDAT

PubChem

170795

ChemSpider

149322.0

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

BENZENAMINE, 4,4'-[[(4-METHYLPHENYL)SULFONYL]METHYLENE]BIS[N,N-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References