EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60722731

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60722731


InChI Key	YCYYIMYGRULBKO-UHFFFAOYSA-N
Smiles	CNS(=O)(=O)c1cc(Cl)c(cc1Cl)N=Nc1c(O)c(cc2ccccc12)C(=O)Nc1ccccc1C
InChI	InChI=1S/C25H20Cl2N4O4S/c1-14-7-3-6-10-20(14)29-25(33)17-11-15-8-4-5-9-16(15)23(24(17)32)31-30-21-12-19(27)22(13-18(21)26)36(34,35)28-2/h3-13,28,32H,1-2H3,(H,29,33)

InChI Key

YCYYIMYGRULBKO-UHFFFAOYSA-N

Smiles

CNS(=O)(=O)c1cc(Cl)c(cc1Cl)N=Nc1c(O)c(cc2ccccc12)C(=O)Nc1ccccc1C

InChI

InChI=1S/C25H20Cl2N4O4S/c1-14-7-3-6-10-20(14)29-25(33)17-11-15-8-4-5-9-16(15)23(24(17)32)31-30-21-12-19(27)22(13-18(21)26)36(34,35)28-2/h3-13,28,32H,1-2H3,(H,29,33)

Property Name	Value
Molecular Formula	C25H20Cl2N4O4S1
Molecular Weight	542.06
AlogP	7.12
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	123.71
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C25H20Cl2N4O4S1

Molecular Weight

542.06

AlogP

7.12

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

123.71

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	85776-13-2
NORMAN SUSDAT
ChemSpider	30910073.0

Resources

Reference

CAS NUMBER

85776-13-2

NORMAN SUSDAT

ChemSpider

30910073.0

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

4-{2-[2,5-DICHLORO-4-(METHYLSULFAMOYL)PHENYL]HYDRAZINYLIDENE}-N-(2-METHYLPHENYL)-3-OXO-3,4-DIHYDRONAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References