2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide

C12H16F3NO3S — CID 135309655

IUPAC2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCCC(C)(O)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-9-5-3-4-6-10(9)20(18,19)16-8-7-11(2,17)12(13,14)15/h3-6,16-17H,7-8H2,1-2H3
InChIKeyNTVUJCGBULBTDI-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.98
Rot. Bonds5

About 2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide

2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide (PubChem CID 135309655) has the molecular formula C12H16F3NO3S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide
PubChem CID135309655
Molecular FormulaC12H16F3NO3S
Molecular Weight311.32 g/mol
Exact Mass311.08
IUPAC Name2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)NCCC(C)(O)C(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-9-5-3-4-6-10(9)20(18,19)16-8-7-11(2,17)12(13,14)15/h3-6,16-17H,7-8H2,1-2H3
InChIKeyNTVUJCGBULBTDI-UHFFFAOYSA-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 ≤ 500311.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethylsulfonylethyl)-2-methylbenzenesulfonamide
CID 103721105
2-[(2-methylphenyl)sulfonylamino]ethylurea
CID 83118355
N-(3-iodopropyl)-2-methylbenzenesulfonamide
CID 114504608
2-methyl-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 115671966
N-[2-(4-fluorophenyl)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 110291476
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(2-methylphenyl)sulfonylamino]propanoate
CID 2330840
N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 115690445
N-(3-bromobutyl)-2-methylbenzenesulfonamide
CID 114297703
2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716521
2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate
CID 86744340
N-(3,3,3-trifluoropropyl)naphthalene-1-sulfonamide
CID 115684216
N-(6-chlorohexyl)-2-methylbenzenesulfonamide
CID 107849171

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide?
The IUPAC name of 2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide (CID 135309655) is 2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide is Cc1ccccc1S(=O)(=O)NCCC(C)(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide?
The InChIKey is NTVUJCGBULBTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-9-5-3-4-6-10(9)20(18,19)16-8-7-11(2,17)12(13,14)15/h3-6,16-17H,7-8H2,1-2H3.
What are the key properties of 2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide?
2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide has a molecular weight of 311.32 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 2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 135309655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).