4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide

C15H13BrF4N2O2S — CID 133329118

IUPAC4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(Cc1cc(Br)ccc1F)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C15H13BrF4N2O2S/c1-22(8-9-6-10(16)2-4-13(9)17)11-3-5-14(25(21,23)24)12(7-11)15(18,19)20/h2-7H,8H2,1H3,(H2,21,23,24)
InChIKeyMUVGKYVVVLWYSO-UHFFFAOYSA-N
MW441.24 g/mol
LogP3.89
Rot. Bonds4

About 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide

4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133329118) has the molecular formula C15H13BrF4N2O2S and a molecular weight of 441.24 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133329118
Molecular FormulaC15H13BrF4N2O2S
Molecular Weight441.24 g/mol
Exact Mass439.98
IUPAC Name4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN(Cc1cc(Br)ccc1F)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C15H13BrF4N2O2S/c1-22(8-9-6-10(16)2-4-13(9)17)11-3-5-14(25(21,23)24)12(7-11)15(18,19)20/h2-7H,8H2,1H3,(H2,21,23,24)
InChIKeyMUVGKYVVVLWYSO-UHFFFAOYSA-N
XLogP3.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide (CID 133329118) is 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide is CN(Cc1cc(Br)ccc1F)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MUVGKYVVVLWYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF4N2O2S/c1-22(8-9-6-10(16)2-4-13(9)17)11-3-5-14(25(21,23)24)12(7-11)15(18,19)20/h2-7H,8H2,1H3,(H2,21,23,24).
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide?
4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 441.24 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133329118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).