4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide

C14H20F3NO3S — CID 135282079

IUPAC4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CO)(CC(C)C)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO3S/c1-10(2)8-13(9-19,14(15,16)17)18-22(20,21)12-6-4-11(3)5-7-12/h4-7,10,18-19H,8-9H2,1-3H3
InChIKeyVKZJYMMUTPHSKG-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.61
Rot. Bonds6

About 4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide

4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide (PubChem CID 135282079) has the molecular formula C14H20F3NO3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide
PubChem CID135282079
Molecular FormulaC14H20F3NO3S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Name4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CO)(CC(C)C)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO3S/c1-10(2)8-13(9-19,14(15,16)17)18-22(20,21)12-6-4-11(3)5-7-12/h4-7,10,18-19H,8-9H2,1-3H3
InChIKeyVKZJYMMUTPHSKG-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 53309012
methyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)pentanoate
CID 135283055
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
N-(1-amino-2,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 115310726
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
CID 89415026
N-(1-amino-2-methylpropan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119975374
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 28887754
2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
CID 175571921

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide (CID 135282079) is 4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CO)(CC(C)C)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is VKZJYMMUTPHSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3S/c1-10(2)8-13(9-19,14(15,16)17)18-22(20,21)12-6-4-11(3)5-7-12/h4-7,10,18-19H,8-9H2,1-3H3.
What are the key properties of 4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide?
4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 339.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 135282079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).