4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide

C20H13ClN2OS — CID 1471787

IUPAC4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide
SMILESN#Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1Sc1ccccc1
InChIInChI=1S/C20H13ClN2OS/c21-16-8-6-14(7-9-16)20(24)23-17-10-11-19(15(12-17)13-22)25-18-4-2-1-3-5-18/h1-12H,(H,23,24)
InChIKeyOMIPDBMWRTVSST-UHFFFAOYSA-N
MW364.86 g/mol
LogP5.62
Rot. Bonds4

About 4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide

4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide (PubChem CID 1471787) has the molecular formula C20H13ClN2OS and a molecular weight of 364.86 g/mol. Its IUPAC name is 4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide
PubChem CID1471787
Molecular FormulaC20H13ClN2OS
Molecular Weight364.86 g/mol
Exact Mass364.04
IUPAC Name4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide
SMILESN#Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1Sc1ccccc1
InChIInChI=1S/C20H13ClN2OS/c21-16-8-6-14(7-9-16)20(24)23-17-10-11-19(15(12-17)13-22)25-18-4-2-1-3-5-18/h1-12H,(H,23,24)
InChIKeyOMIPDBMWRTVSST-UHFFFAOYSA-N
XLogP5.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.86
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide?
The IUPAC name of 4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide (CID 1471787) is 4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide?
The canonical SMILES for 4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide is N#Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1Sc1ccccc1.
What is the InChIKey of 4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide?
The InChIKey is OMIPDBMWRTVSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2OS/c21-16-8-6-14(7-9-16)20(24)23-17-10-11-19(15(12-17)13-22)25-18-4-2-1-3-5-18/h1-12H,(H,23,24).
What are the key properties of 4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide?
4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide has a molecular weight of 364.86 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-cyano-4-phenylsulfanylphenyl)benzamide is sourced from PubChem (CID 1471787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).