N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide

C12H16F3NO3S — CID 115754908

IUPACN-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)C(O)CNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-8(2)10(17)7-16-20(18,19)11-6-4-3-5-9(11)12(13,14)15/h3-6,8,10,16-17H,7H2,1-2H3
InChIKeyOICZZJSUTQKWSU-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.00
Rot. Bonds5

About N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide

N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 115754908) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID115754908
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC NameN-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)C(O)CNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-8(2)10(17)7-16-20(18,19)11-6-4-3-5-9(11)12(13,14)15/h3-6,8,10,16-17H,7H2,1-2H3
InChIKeyOICZZJSUTQKWSU-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 81067049
N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010
N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104593954
2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62668032
N-(2-cyclopropyl-2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 63298637
2-methoxy-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 104936834
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
2-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537599
N-(3-bromobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271815
3-hydroxy-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 167825235
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide (CID 115754908) is N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide is CC(C)C(O)CNS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OICZZJSUTQKWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-8(2)10(17)7-16-20(18,19)11-6-4-3-5-9(11)12(13,14)15/h3-6,8,10,16-17H,7H2,1-2H3.
What are the key properties of N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide?
N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 311.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 115754908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).