3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide

C21H15ClN2OS — CID 2769198

IUPAC3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide
SMILESCc1ccccc1Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N
InChIInChI=1S/C21H15ClN2OS/c1-14-5-2-3-8-19(14)26-20-10-9-18(12-16(20)13-23)24-21(25)15-6-4-7-17(22)11-15/h2-12H,1H3,(H,24,25)
InChIKeyXAKHNQPXGXHRND-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.92
Rot. Bonds4

About 3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide

3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide (PubChem CID 2769198) has the molecular formula C21H15ClN2OS and a molecular weight of 378.88 g/mol. Its IUPAC name is 3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide
PubChem CID2769198
Molecular FormulaC21H15ClN2OS
Molecular Weight378.88 g/mol
Exact Mass378.06
IUPAC Name3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide
SMILESCc1ccccc1Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N
InChIInChI=1S/C21H15ClN2OS/c1-14-5-2-3-8-19(14)26-20-10-9-18(12-16(20)13-23)24-21(25)15-6-4-7-17(22)11-15/h2-12H,1H3,(H,24,25)
InChIKeyXAKHNQPXGXHRND-UHFFFAOYSA-N
XLogP5.92
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Chloro-N-(5-cyano-2-(methylsulfanyl)phenyl)benzenecarboxamide
CID 1471768
4-chloro-N-[3-cyano-4-(phenylthio)phenyl]benzamide
CID 1471787
N-tert-butyl-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]benzamide
CID 2192292
2-chloro-N-(9-oxo-9H-thioxanthen-2-yl)benzamide
CID 3794832
3-[(4-chlorophenyl)methylsulfanyl]-N-(4-cyanophenyl)benzamide
CID 90237400
3-[(4-chlorophenyl)methylsulfinyl]-N-(4-cyanophenyl)benzamide
CID 90242664
2-((2-Cyanophenyl)sulfonyl)-N-phenylbenzenecarboxamide
CID 1471333
2-[(2-cyanophenyl)sulfanyl]-N-phenylbenzenecarboxamide
CID 1471282
4-chloro-N-[5-cyano-2-(methylsulfanyl)phenyl]benzenecarboxamide
CID 1471746
N-[2-(4-acetamidophenyl)sulfanylacetyl]-4-chlorobenzamide
CID 2402923
3-chloro-N-{5-cyano-2-[(2,6-dichlorophenyl)sulfanyl]phenyl}benzenecarboxamide
CID 2767416
N-[3-cyano-4-[(4-methylphenyl)thio]phenyl]-4-fluorobenzamide
CID 2769158

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide (CID 2769198) is 3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide is Cc1ccccc1Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N.
What is the InChIKey of 3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide?
The InChIKey is XAKHNQPXGXHRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS/c1-14-5-2-3-8-19(14)26-20-10-9-18(12-16(20)13-23)24-21(25)15-6-4-7-17(22)11-15/h2-12H,1H3,(H,24,25).
What are the key properties of 3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide?
3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide has a molecular weight of 378.88 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-cyano-4-(2-methylphenyl)sulfanylphenyl]benzamide is sourced from PubChem (CID 2769198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).