3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide

C21H15ClN2OS — CID 90237400

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(SCc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H15ClN2OS/c22-18-8-4-16(5-9-18)14-26-20-3-1-2-17(12-20)21(25)24-19-10-6-15(13-23)7-11-19/h1-12H,14H2,(H,24,25)
InChIKeyDVWYGMBKEOPMLE-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.76
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide

3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide (PubChem CID 90237400) has the molecular formula C21H15ClN2OS and a molecular weight of 378.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide
PubChem CID90237400
Molecular FormulaC21H15ClN2OS
Molecular Weight378.88 g/mol
Exact Mass378.06
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2cccc(SCc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C21H15ClN2OS/c22-18-8-4-16(5-9-18)14-26-20-3-1-2-17(12-20)21(25)24-19-10-6-15(13-23)7-11-19/h1-12H,14H2,(H,24,25)
InChIKeyDVWYGMBKEOPMLE-UHFFFAOYSA-N
XLogP5.76
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4'-chloro[1,1'-biphenyl]-4-yl)-2-thiophenecarboxamide
CID 783090
N-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 1347156
3-Chloro-N-[2-({[(3-chloro-4-methylphenyl)carbamoyl]methyl}sulfanyl)phenyl]benzamide
CID 1434893
2-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 1434894
3-Chloro-N-(5-cyano-2-(methylsulfanyl)phenyl)benzenecarboxamide
CID 1471768
4-chloro-N-[3-cyano-4-(phenylthio)phenyl]benzamide
CID 1471787
3-[(4-chlorophenyl)-methylsulfamoyl]-N-(4-cyanophenyl)benzamide
CID 75593280
N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide
CID 90237652
3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide
CID 90242664
3-[(4-chlorophenyl)methylsulfanyl]-N-(4-methylsulfinylphenyl)benzamide
CID 90342755
4-chloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674688
N-(4-{[(4-chlorophenyl)carbonyl]amino}phenyl)thiophene-2-carboxamide
CID 1349099

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide (CID 90237400) is 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide is N#Cc1ccc(NC(=O)c2cccc(SCc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide?
The InChIKey is DVWYGMBKEOPMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS/c22-18-8-4-16(5-9-18)14-26-20-3-1-2-17(12-20)21(25)24-19-10-6-15(13-23)7-11-19/h1-12H,14H2,(H,24,25).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide?
3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide has a molecular weight of 378.88 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide is sourced from PubChem (CID 90237400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).