4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide

C14H9BrF5NO3S — CID 3720277

IUPAC4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1cc(F)cc(F)c1)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C14H9BrF5NO3S/c15-9-1-2-13(12(5-9)24-14(18,19)20)25(22,23)21-7-8-3-10(16)6-11(17)4-8/h1-6,21H,7H2
InChIKeyNEKPRKRYSASOAF-UHFFFAOYSA-N
MW446.19 g/mol
LogP4.10
Rot. Bonds5

About 4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3720277) has the molecular formula C14H9BrF5NO3S and a molecular weight of 446.19 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3720277
Molecular FormulaC14H9BrF5NO3S
Molecular Weight446.19 g/mol
Exact Mass444.94
IUPAC Name4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1cc(F)cc(F)c1)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C14H9BrF5NO3S/c15-9-1-2-13(12(5-9)24-14(18,19)20)25(22,23)21-7-8-3-10(16)6-11(17)4-8/h1-6,21H,7H2
InChIKeyNEKPRKRYSASOAF-UHFFFAOYSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 3720277) is 4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCc1cc(F)cc(F)c1)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is NEKPRKRYSASOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF5NO3S/c15-9-1-2-13(12(5-9)24-14(18,19)20)25(22,23)21-7-8-3-10(16)6-11(17)4-8/h1-6,21H,7H2.
What are the key properties of 4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 446.19 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3720277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).