4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide

C13H18F3NO2S — CID 102415815

IUPAC4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-9-5-7-10(8-6-9)20(18,19)17-11(12(2,3)4)13(14,15)16/h5-8,11,17H,1-4H3
InChIKeyBXAJDGLERIRKTI-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.25
Rot. Bonds3

About 4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide

4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide (PubChem CID 102415815) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide
PubChem CID102415815
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-9-5-7-10(8-6-9)20(18,19)17-11(12(2,3)4)13(14,15)16/h5-8,11,17H,1-4H3
InChIKeyBXAJDGLERIRKTI-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzenesulfonamide
CID 129406222
4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 71816821
N-(1-amino-4,4-dimethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 106357500
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 125139473
N-(2,2-difluoro-4-methyl-1-oxo-1-trimethylsilylpentan-3-yl)-4-methylbenzenesulfonamide
CID 11494595
4-methyl-N-[(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]benzenesulfonamide
CID 11152440
dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate
CID 102462880
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide
CID 135029593

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide (CID 102415815) is 4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide?
The InChIKey is BXAJDGLERIRKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-9-5-7-10(8-6-9)20(18,19)17-11(12(2,3)4)13(14,15)16/h5-8,11,17H,1-4H3.
What are the key properties of 4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide?
4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide has a molecular weight of 309.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 102415815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).