4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide

C16H14F3NO3S — CID 52652803

IUPAC4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO3S/c1-24(22,23)13-9-7-12(8-10-13)15(21)20-14(16(17,18)19)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,20,21)/t14-/m0/s1
InChIKeyRBKNIGHUPGHUBD-AWEZNQCLSA-N
MW357.35 g/mol
LogP3.12
Rot. Bonds4

About 4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide

4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide (PubChem CID 52652803) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide
PubChem CID52652803
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO3S/c1-24(22,23)13-9-7-12(8-10-13)15(21)20-14(16(17,18)19)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,20,21)/t14-/m0/s1
InChIKeyRBKNIGHUPGHUBD-AWEZNQCLSA-N
XLogP3.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfonyl-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46564732
N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
4-[methyl(propan-2-yl)sulfamoyl]-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]benzamide
CID 86970963
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-4-methylsulfonylbenzamide
CID 26177688
N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
CID 86860985
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide
CID 55643084
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 55794713
3-[(4-methoxyphenyl)sulfamoyl]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 55985947
2,6-dichloro-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 142643393
3-amino-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 67328334
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide?
The IUPAC name of 4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide (CID 52652803) is 4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide?
The canonical SMILES for 4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide is CS(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide?
The InChIKey is RBKNIGHUPGHUBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c1-24(22,23)13-9-7-12(8-10-13)15(21)20-14(16(17,18)19)11-5-3-2-4-6-11/h2-10,14H,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide?
4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide has a molecular weight of 357.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide is sourced from PubChem (CID 52652803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).