4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C12H12BrF6NO2S — CID 121311876

IUPAC4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(Br)c(C)c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12BrF6NO2S/c1-3-9(11(14,15)16)20-23(21,22)8-5-4-7(13)6(2)10(8)12(17,18)19/h4-5,9,20H,3H2,1-2H3/t9-/m0/s1
InChIKeyZVXCSBQHRYAOIR-VIFPVBQESA-N
MW428.19 g/mol
LogP4.40
Rot. Bonds4

About 4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 121311876) has the molecular formula C12H12BrF6NO2S and a molecular weight of 428.19 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID121311876
Molecular FormulaC12H12BrF6NO2S
Molecular Weight428.19 g/mol
Exact Mass426.97
IUPAC Name4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(Br)c(C)c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12BrF6NO2S/c1-3-9(11(14,15)16)20-23(21,22)8-5-4-7(13)6(2)10(8)12(17,18)19/h4-5,9,20H,3H2,1-2H3/t9-/m0/s1
InChIKeyZVXCSBQHRYAOIR-VIFPVBQESA-N
XLogP4.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.19
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 121311876) is 4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is CC[C@H](NS(=O)(=O)c1ccc(Br)c(C)c1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZVXCSBQHRYAOIR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12BrF6NO2S/c1-3-9(11(14,15)16)20-23(21,22)8-5-4-7(13)6(2)10(8)12(17,18)19/h4-5,9,20H,3H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 428.19 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121311876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).