4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide

C17H17BrF3NO2S — CID 86722206

IUPAC4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrF3NO2S/c1-12(2)11-22(16-6-4-3-5-15(16)17(19,20)21)25(23,24)14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3
InChIKeyVOBFQVHGHBQJAB-UHFFFAOYSA-N
MW436.29 g/mol
LogP5.32
Rot. Bonds5

About 4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide

4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 86722206) has the molecular formula C17H17BrF3NO2S and a molecular weight of 436.29 g/mol. Its IUPAC name is 4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID86722206
Molecular FormulaC17H17BrF3NO2S
Molecular Weight436.29 g/mol
Exact Mass435.01
IUPAC Name4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrF3NO2S/c1-12(2)11-22(16-6-4-3-5-15(16)17(19,20)21)25(23,24)14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3
InChIKeyVOBFQVHGHBQJAB-UHFFFAOYSA-N
XLogP5.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.29
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]indazole-5-sulfonamide
CID 162575909
4-bromo-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 60765605
ethyl 2-[N-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)anilino]propanoate
CID 71565239
4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060305
N-(4-fluorophenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 138798374
N-(4-bromophenyl)-N-(2-fluoropropyl)-4-methylbenzenesulfonamide
CID 154714916
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
CID 50889568
N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 22042568
4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 50893745
2-methyl-N-[2-[N-methylsulfonyl-2-(trifluoromethyl)anilino]ethyl]propanamide
CID 113070881
4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765
1-N-methyl-1-N-[2-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 63760135

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide (CID 86722206) is 4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide is CC(C)CN(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is VOBFQVHGHBQJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3NO2S/c1-12(2)11-22(16-6-4-3-5-15(16)17(19,20)21)25(23,24)14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3.
What are the key properties of 4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 436.29 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methylpropyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 86722206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).