3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

C14H11BrF3NO3S — CID 3859291

IUPAC3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1OC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C14H11BrF3NO3S/c15-11-5-3-6-12(8-11)23(20,21)19-9-10-4-1-2-7-13(10)22-14(16,17)18/h1-8,19H,9H2
InChIKeyHEHPESZSXAQVFY-UHFFFAOYSA-N
MW410.21 g/mol
LogP3.83
Rot. Bonds5

About 3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 3859291) has the molecular formula C14H11BrF3NO3S and a molecular weight of 410.21 g/mol. Its IUPAC name is 3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
PubChem CID3859291
Molecular FormulaC14H11BrF3NO3S
Molecular Weight410.21 g/mol
Exact Mass408.96
IUPAC Name3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1OC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C14H11BrF3NO3S/c15-11-5-3-6-12(8-11)23(20,21)19-9-10-4-1-2-7-13(10)22-14(16,17)18/h1-8,19H,9H2
InChIKeyHEHPESZSXAQVFY-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 3749257
4-ethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3869376
4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]benzamide
CID 46657919
4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide
CID 24556290
4-bromo-N-[(2-chlorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3753093
3-(methylsulfamoyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34553753
4-fluoro-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonamide
CID 110446090
N-[(2-methoxyphenyl)methyl]-3-methylbenzenesulfonamide
CID 3841493
N-[(2-fluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 31068795
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
N-[(3-bromophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145434130
3,5-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,2-oxazole-4-sulfonamide
CID 24556296

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (CID 3859291) is 3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccccc1OC(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is HEHPESZSXAQVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO3S/c15-11-5-3-6-12(8-11)23(20,21)19-9-10-4-1-2-7-13(10)22-14(16,17)18/h1-8,19H,9H2.
What are the key properties of 3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 410.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 3859291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).