4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide

C24H21FN2O3S — CID 16725330

IUPAC4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide
SMILESCS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyOXJGQTIVCHEXQS-QHCPKHFHSA-N
MW436.51 g/mol
LogP4.05
Rot. Bonds7

About 4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide

4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide (PubChem CID 16725330) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide
PubChem CID16725330
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide
SMILESCS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyOXJGQTIVCHEXQS-QHCPKHFHSA-N
XLogP4.05
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide?
The IUPAC name of 4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide (CID 16725330) is 4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide?
The canonical SMILES for 4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide is CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide?
The InChIKey is OXJGQTIVCHEXQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of 4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide?
4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide has a molecular weight of 436.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]benzamide is sourced from PubChem (CID 16725330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).