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

C12H13F6NO3S — CID 91518710

IUPACN-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C(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
InChIKeyCBLGFGYARIMODE-UHFFFAOYSA-N
MW365.30 g/mol
LogP2.54
Rot. Bonds5

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

N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 91518710) has the molecular formula C12H13F6NO3S and a molecular weight of 365.30 g/mol. Its IUPAC name is N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID91518710
Molecular FormulaC12H13F6NO3S
Molecular Weight365.30 g/mol
Exact Mass365.05
IUPAC NameN-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C(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
InChIKeyCBLGFGYARIMODE-UHFFFAOYSA-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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Related Compounds

N-(2-Hydroxyethyl)-4-methylbenzenesulfonamide
CID 1895595
N-(1-Hydroxymethyl-2-methylsulfanyl-ethyl)-4-methyl-benzenesulfonamide
CID 4681731
N-(1-(Hydroxymethyl)propyl)-4-methylbenzenesulfonamide
CID 3692570
4-fluoro-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 10084784
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 25263453
Carbonic anhydrase inhibitors (CAIs), 3
CID 129012496
N-(1-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 3819693
2,6-difluoro-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 45480006
N-(2-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
CID 3854365
(2S)-3-methyl-2-(p-tolylsulfonylamino)butanol
CID 10106521
N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
CID 11085574
(S)-2-[[(4-methylphenyl)sulfonyl]amino]-1-hexanol
CID 44575064

Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide (CID 91518710) is N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide is CC(C(CO)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CBLGFGYARIMODE-UHFFFAOYSA-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.
What are the key properties of N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
N-(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-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91518710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).