2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide

C15H12BrF4NO2S — CID 44825362

IUPAC2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(F)cc1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H12BrF4NO2S/c16-13-6-3-11(15(18,19)20)9-14(13)24(22,23)21-8-7-10-1-4-12(17)5-2-10/h1-6,9,21H,7-8H2
InChIKeyZANPTWAXKNCRQH-UHFFFAOYSA-N
MW426.23 g/mol
LogP4.13
Rot. Bonds5

About 2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide

2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 44825362) has the molecular formula C15H12BrF4NO2S and a molecular weight of 426.23 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID44825362
Molecular FormulaC15H12BrF4NO2S
Molecular Weight426.23 g/mol
Exact Mass424.97
IUPAC Name2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(F)cc1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H12BrF4NO2S/c16-13-6-3-11(15(18,19)20)9-14(13)24(22,23)21-8-7-10-1-4-12(17)5-2-10/h1-6,9,21H,7-8H2
InChIKeyZANPTWAXKNCRQH-UHFFFAOYSA-N
XLogP4.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide (CID 44825362) is 2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCc1ccc(F)cc1)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZANPTWAXKNCRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF4NO2S/c16-13-6-3-11(15(18,19)20)9-14(13)24(22,23)21-8-7-10-1-4-12(17)5-2-10/h1-6,9,21H,7-8H2.
What are the key properties of 2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide?
2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 426.23 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 44825362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).