4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide

C16H12BrF6NO3S — CID 20704088

IUPAC4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrF6NO3S/c1-24(28(26,27)13-8-4-11(17)5-9-13)12-6-2-10(3-7-12)14(25,15(18,19)20)16(21,22)23/h2-9,25H,1H3
InChIKeyWAOWMMCUSJMTFZ-UHFFFAOYSA-N
MW492.24 g/mol
LogP4.59
Rot. Bonds4

About 4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide

4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide (PubChem CID 20704088) has the molecular formula C16H12BrF6NO3S and a molecular weight of 492.24 g/mol. Its IUPAC name is 4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
PubChem CID20704088
Molecular FormulaC16H12BrF6NO3S
Molecular Weight492.24 g/mol
Exact Mass490.96
IUPAC Name4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrF6NO3S/c1-24(28(26,27)13-8-4-11(17)5-9-13)12-6-2-10(3-7-12)14(25,15(18,19)20)16(21,22)23/h2-9,25H,1H3
InChIKeyWAOWMMCUSJMTFZ-UHFFFAOYSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.24
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 100502341
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylmethanesulfonamide
CID 10154925
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
N-(4-bromophenyl)-N-methylbenzenesulfonamide
CID 5171346
4-bromo-N-(4-ethylphenyl)-N-methylbenzenesulfonamide
CID 62001773
N-(4-bromophenyl)-N-methyl-3-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 70685342
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide
CID 142017251
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-nitrobenzenesulfonamide
CID 86686467
carbon dioxide;N-methyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 159596379
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
CID 20704115
N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide
CID 70697168

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide (CID 20704088) is 4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide is CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide?
The InChIKey is WAOWMMCUSJMTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF6NO3S/c1-24(28(26,27)13-8-4-11(17)5-9-13)12-6-2-10(3-7-12)14(25,15(18,19)20)16(21,22)23/h2-9,25H,1H3.
What are the key properties of 4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide?
4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide has a molecular weight of 492.24 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 20704088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).