N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide

C21H15FN2OS — CID 2769158

IUPACN-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide
SMILESCc1ccc(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2C#N)cc1
InChIInChI=1S/C21H15FN2OS/c1-14-2-9-19(10-3-14)26-20-11-8-18(12-16(20)13-23)24-21(25)15-4-6-17(22)7-5-15/h2-12H,1H3,(H,24,25)
InChIKeyPXMCLQNRPDARBK-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.41
Rot. Bonds4

About N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide

N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide (PubChem CID 2769158) has the molecular formula C21H15FN2OS and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide
PubChem CID2769158
Molecular FormulaC21H15FN2OS
Molecular Weight362.43 g/mol
Exact Mass362.09
IUPAC NameN-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide
SMILESCc1ccc(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2C#N)cc1
InChIInChI=1S/C21H15FN2OS/c1-14-2-9-19(10-3-14)26-20-11-8-18(12-16(20)13-23)24-21(25)15-4-6-17(22)7-5-15/h2-12H,1H3,(H,24,25)
InChIKeyPXMCLQNRPDARBK-UHFFFAOYSA-N
XLogP5.41
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide (CID 2769158) is N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide is Cc1ccc(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2C#N)cc1.
What is the InChIKey of N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is PXMCLQNRPDARBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2OS/c1-14-2-9-19(10-3-14)26-20-11-8-18(12-16(20)13-23)24-21(25)15-4-6-17(22)7-5-15/h2-12H,1H3,(H,24,25).
What are the key properties of N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide?
N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 362.43 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 2769158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).