4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C14H10BrClF3NO2S — CID 5102695

IUPAC4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrClF3NO2S/c15-10-2-4-11(5-3-10)23(21,22)20-8-9-1-6-13(16)12(7-9)14(17,18)19/h1-7,20H,8H2
InChIKeyBPLXNXCGDYZUBN-UHFFFAOYSA-N
MW428.66 g/mol
LogP4.60
Rot. Bonds4

About 4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 5102695) has the molecular formula C14H10BrClF3NO2S and a molecular weight of 428.66 g/mol. Its IUPAC name is 4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID5102695
Molecular FormulaC14H10BrClF3NO2S
Molecular Weight428.66 g/mol
Exact Mass426.93
IUPAC Name4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrClF3NO2S/c15-10-2-4-11(5-3-10)23(21,22)20-8-9-1-6-13(16)12(7-9)14(17,18)19/h1-7,20H,8H2
InChIKeyBPLXNXCGDYZUBN-UHFFFAOYSA-N
XLogP4.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3674738
[4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191347
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 26943535
3-bromo-N-[(4-bromophenyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 98000782
4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
4-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232098
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3770733
4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
CID 60725668
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-ethylbenzenesulfonamide
CID 3775544
4-chloro-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 65113160

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 5102695) is 4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is BPLXNXCGDYZUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3NO2S/c15-10-2-4-11(5-3-10)23(21,22)20-8-9-1-6-13(16)12(7-9)14(17,18)19/h1-7,20H,8H2.
What are the key properties of 4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 428.66 g/mol, XLogP of 4.60, 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-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 5102695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).