3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide

C21H14Cl2N2OS — CID 134097099

IUPAC3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide
SMILESN#Cc1ccc(CSc2ccccc2NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H14Cl2N2OS/c22-17-10-9-16(11-18(17)23)21(26)25-19-3-1-2-4-20(19)27-13-15-7-5-14(12-24)6-8-15/h1-11H,13H2,(H,25,26)
InChIKeyOJTGFXYQSDAODJ-UHFFFAOYSA-N
MW413.33 g/mol
LogP6.41
Rot. Bonds5

About 3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide

3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide (PubChem CID 134097099) has the molecular formula C21H14Cl2N2OS and a molecular weight of 413.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide
PubChem CID134097099
Molecular FormulaC21H14Cl2N2OS
Molecular Weight413.33 g/mol
Exact Mass412.02
IUPAC Name3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide
SMILESN#Cc1ccc(CSc2ccccc2NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H14Cl2N2OS/c22-17-10-9-16(11-18(17)23)21(26)25-19-3-1-2-4-20(19)27-13-15-7-5-14(12-24)6-8-15/h1-11H,13H2,(H,25,26)
InChIKeyOJTGFXYQSDAODJ-UHFFFAOYSA-N
XLogP6.41
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.33
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 23905941
3,4-dichloro-N-(2-cyanophenyl)benzamide
CID 798668
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-4-methoxy-3-methylbenzamide
CID 100763591
3-[(2-chlorophenyl)methoxy]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]benzamide
CID 100749756
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-cyanobenzamide
CID 8009499
3,4-dichloro-N-[2-(methylaminomethyl)phenyl]benzamide
CID 43600909
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144
N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239
N-[(4-chlorophenyl)methyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 26533303
3-chloro-4-iodo-N-(2-methylsulfanylphenyl)benzamide
CID 103221338
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
4-cyano-N-(2,3-dichlorophenyl)benzamide
CID 23761721

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide (CID 134097099) is 3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide is N#Cc1ccc(CSc2ccccc2NC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide?
The InChIKey is OJTGFXYQSDAODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2OS/c22-17-10-9-16(11-18(17)23)21(26)25-19-3-1-2-4-20(19)27-13-15-7-5-14(12-24)6-8-15/h1-11H,13H2,(H,25,26).
What are the key properties of 3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide?
3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide has a molecular weight of 413.33 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 134097099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).