4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide

C16H16F3NOS — CID 102397854

IUPAC4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide
SMILESCc1ccc([C@@H](NS(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NOS/c1-11-3-7-13(8-4-11)15(16(17,18)19)20-22(21)14-9-5-12(2)6-10-14/h3-10,15,20H,1-2H3/t15-,22?/m1/s1
InChIKeyJGXCJVGCTLRPHY-JGHKVMFLSA-N
MW327.37 g/mol
LogP4.22
Rot. Bonds4

About 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide

4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide (PubChem CID 102397854) has the molecular formula C16H16F3NOS and a molecular weight of 327.37 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide
PubChem CID102397854
Molecular FormulaC16H16F3NOS
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC Name4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide
SMILESCc1ccc([C@@H](NS(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NOS/c1-11-3-7-13(8-4-11)15(16(17,18)19)20-22(21)14-9-5-12(2)6-10-14/h3-10,15,20H,1-2H3/t15-,22?/m1/s1
InChIKeyJGXCJVGCTLRPHY-JGHKVMFLSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
CID 11244818
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 102258355
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 161379144
4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide
CID 87453192
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propane-2-sulfinamide
CID 156875474
(S)-N-[(1R,2R)-2-chloro-2-diethoxyphosphoryl-1-phenylpropyl]-4-methylbenzenesulfinamide
CID 11732961
N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-2,2-dicyano-1-phenylethyl]-4-methylbenzenesulfinamide
CID 102010983
2,2,2-trifluoro-N-[(1R)-1-(4-methylphenyl)ethyl]-1-phenylethanamine
CID 81348788
4-methyl-N-[1-(methylamino)propan-2-yl]benzenesulfinamide
CID 142604028
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
[(4-methylphenyl)sulfinylamino]phosphonous acid
CID 167063351
methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate
CID 102210525

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide?
The IUPAC name of 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide (CID 102397854) is 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide.
What is the SMILES notation for 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide?
The canonical SMILES for 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide is Cc1ccc([C@@H](NS(=O)c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide?
The InChIKey is JGXCJVGCTLRPHY-JGHKVMFLSA-N. The full InChI is InChI=1S/C16H16F3NOS/c1-11-3-7-13(8-4-11)15(16(17,18)19)20-22(21)14-9-5-12(2)6-10-14/h3-10,15,20H,1-2H3/t15-,22?/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide?
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide has a molecular weight of 327.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide is sourced from PubChem (CID 102397854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).