N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide

C12H13F6NO3S — CID 24765545

IUPACN-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H]([C@@H](CO)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C12H13F6NO3S/c1-7(11(13,14)15)10(6-20)19-23(21,22)9-4-2-8(3-5-9)12(16,17)18/h2-5,7,10,19-20H,6H2,1H3/t7-,10+/m0/s1
InChIKeyCBLGFGYARIMODE-OIBJUYFYSA-N
MW365.30 g/mol
LogP2.54
Rot. Bonds5

About N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 24765545) has the molecular formula C12H13F6NO3S and a molecular weight of 365.30 g/mol. Its IUPAC name is N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID24765545
Molecular FormulaC12H13F6NO3S
Molecular Weight365.30 g/mol
Exact Mass365.05
IUPAC NameN-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H]([C@@H](CO)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C12H13F6NO3S/c1-7(11(13,14)15)10(6-20)19-23(21,22)9-4-2-8(3-5-9)12(16,17)18/h2-5,7,10,19-20H,6H2,1H3/t7-,10+/m0/s1
InChIKeyCBLGFGYARIMODE-OIBJUYFYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 24765545) is N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide is C[C@@H]([C@@H](CO)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CBLGFGYARIMODE-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H13F6NO3S/c1-7(11(13,14)15)10(6-20)19-23(21,22)9-4-2-8(3-5-9)12(16,17)18/h2-5,7,10,19-20H,6H2,1H3/t7-,10+/m0/s1.
What are the key properties of N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 365.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24765545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).