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

C14H10BrF4NO2S — CID 98000551

IUPAC4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccc(F)c1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H10BrF4NO2S/c15-13-5-4-11(7-12(13)14(17,18)19)23(21,22)20-8-9-2-1-3-10(16)6-9/h1-7,20H,8H2
InChIKeyUZPFTNDWESNSQD-UHFFFAOYSA-N
MW412.20 g/mol
LogP4.09
Rot. Bonds4

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

4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 98000551) has the molecular formula C14H10BrF4NO2S and a molecular weight of 412.20 g/mol. Its IUPAC name is 4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID98000551
Molecular FormulaC14H10BrF4NO2S
Molecular Weight412.20 g/mol
Exact Mass410.96
IUPAC Name4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccc(F)c1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H10BrF4NO2S/c15-13-5-4-11(7-12(13)14(17,18)19)23(21,22)20-8-9-2-1-3-10(16)6-9/h1-7,20H,8H2
InChIKeyUZPFTNDWESNSQD-UHFFFAOYSA-N
XLogP4.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 98000683
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
CID 67975871
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-fluorobenzenesulfonamide
CID 18283976
N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide
CID 114297989
4-bromo-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368885
N-[(3-fluorophenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332122
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970051
3-amino-4-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43258739
4-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43662811
3-fluoro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3857699
4-bromo-N-(3,5-difluorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000747

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 98000551) is 4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1cccc(F)c1)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UZPFTNDWESNSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4NO2S/c15-13-5-4-11(7-12(13)14(17,18)19)23(21,22)20-8-9-2-1-3-10(16)6-9/h1-7,20H,8H2.
What are the key properties of 4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 412.20 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 98000551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).