4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide

C12H16F3NO3S — CID 53309012

IUPAC4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
SMILESCC[C@@](CO)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-3-11(8-17,12(13,14)15)16-20(18,19)10-6-4-9(2)5-7-10/h4-7,16-17H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyZCZPITOVDJFWLB-NSHDSACASA-N
MW311.33 g/mol
LogP1.98
Rot. Bonds5

About 4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide

4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide (PubChem CID 53309012) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
PubChem CID53309012
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
SMILESCC[C@@](CO)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-3-11(8-17,12(13,14)15)16-20(18,19)10-6-4-9(2)5-7-10/h4-7,16-17H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyZCZPITOVDJFWLB-NSHDSACASA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide
CID 135282079
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 21032380
N-(1-amino-2-methylpropan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119975374
N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
CID 61122906
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
CID 175571921
6-cyano-N-[3-(trifluoromethyl)pentan-3-yl]pyridine-3-sulfonamide
CID 126813970
methyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)pentanoate
CID 135283055
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
CID 5174849

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide (CID 53309012) is 4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide is CC[C@@](CO)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of 4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
The InChIKey is ZCZPITOVDJFWLB-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-3-11(8-17,12(13,14)15)16-20(18,19)10-6-4-9(2)5-7-10/h4-7,16-17H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide has a molecular weight of 311.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 53309012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).