2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide

C15H10Cl2N2OS — CID 36677970

IUPAC2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide
SMILESN#CCSc1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2OS/c16-12-6-5-10(9-13(12)17)19-15(20)11-3-1-2-4-14(11)21-8-7-18/h1-6,9H,8H2,(H,19,20)
InChIKeyBVFYDVFSAODJKE-UHFFFAOYSA-N
MW337.23 g/mol
LogP4.86
Rot. Bonds4

About 2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide

2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide (PubChem CID 36677970) has the molecular formula C15H10Cl2N2OS and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide
PubChem CID36677970
Molecular FormulaC15H10Cl2N2OS
Molecular Weight337.23 g/mol
Exact Mass335.99
IUPAC Name2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide
SMILESN#CCSc1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2OS/c16-12-6-5-10(9-13(12)17)19-15(20)11-3-1-2-4-14(11)21-8-7-18/h1-6,9H,8H2,(H,19,20)
InChIKeyBVFYDVFSAODJKE-UHFFFAOYSA-N
XLogP4.86
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyanomethylsulfanyl)-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 9323232
N-(3-chloro-4-methylphenyl)-2-ethylsulfanylbenzamide
CID 4631406
N-(4-chloro-3-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10021972
N-(3-chloro-4-cyanophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9456173
2-[(3,4-dichlorophenyl)carbamoyl]benzoate
CID 5106258
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807
2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide
CID 36679992
N-(3-chlorophenyl)-2-ethylsulfanylbenzamide
CID 4631179
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
N-(3-chloro-4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 4781650
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide (CID 36677970) is 2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide is N#CCSc1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide?
The InChIKey is BVFYDVFSAODJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2OS/c16-12-6-5-10(9-13(12)17)19-15(20)11-3-1-2-4-14(11)21-8-7-18/h1-6,9H,8H2,(H,19,20).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide?
2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide has a molecular weight of 337.23 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide is sourced from PubChem (CID 36677970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).