4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide

C16H15BrF3NO2S — CID 98000740

IUPAC4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)c1ccc(NS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15BrF3NO2S/c1-10(2)11-3-5-12(6-4-11)21-24(22,23)13-7-8-15(17)14(9-13)16(18,19)20/h3-10,21H,1-2H3
InChIKeyVRSQCMAERXRNRO-UHFFFAOYSA-N
MW422.27 g/mol
LogP5.39
Rot. Bonds4

About 4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide

4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 98000740) has the molecular formula C16H15BrF3NO2S and a molecular weight of 422.27 g/mol. Its IUPAC name is 4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID98000740
Molecular FormulaC16H15BrF3NO2S
Molecular Weight422.27 g/mol
Exact Mass421.00
IUPAC Name4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)c1ccc(NS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15BrF3NO2S/c1-10(2)11-3-5-12(6-4-11)21-24(22,23)13-7-8-15(17)14(9-13)16(18,19)20/h3-10,21H,1-2H3
InChIKeyVRSQCMAERXRNRO-UHFFFAOYSA-N
XLogP5.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.27
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000566
4-bromo-N-(4-ethoxyphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000732
4-bromo-N-(3,5-difluorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000747
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
1-methyl-2-oxo-N-(4-propan-2-ylphenyl)-4-(trifluoromethyl)quinoline-6-sulfonamide
CID 21015326
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 3858047
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3706332
4-bromo-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368885
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-fluorobenzenesulfonamide
CID 18283976
4-bromo-N-(5-chloro-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000667
N-(4-propan-2-ylphenyl)naphthalene-2-sulfonamide
CID 3997695

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 98000740) is 4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide is CC(C)c1ccc(NS(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VRSQCMAERXRNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO2S/c1-10(2)11-3-5-12(6-4-11)21-24(22,23)13-7-8-15(17)14(9-13)16(18,19)20/h3-10,21H,1-2H3.
What are the key properties of 4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 422.27 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 98000740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).