N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide

C17H16BrF4NO2S — CID 86690640

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESCC(c1ccccc1)S(=O)(=O)N(Cc1ccc(Br)cc1F)CC(F)(F)F
InChIInChI=1S/C17H16BrF4NO2S/c1-12(13-5-3-2-4-6-13)26(24,25)23(11-17(20,21)22)10-14-7-8-15(18)9-16(14)19/h2-9,12H,10-11H2,1H3
InChIKeyVLQPEGGFRQHALT-UHFFFAOYSA-N
MW454.28 g/mol
LogP5.04
Rot. Bonds6

About N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide

N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide (PubChem CID 86690640) has the molecular formula C17H16BrF4NO2S and a molecular weight of 454.28 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
PubChem CID86690640
Molecular FormulaC17H16BrF4NO2S
Molecular Weight454.28 g/mol
Exact Mass453.00
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESCC(c1ccccc1)S(=O)(=O)N(Cc1ccc(Br)cc1F)CC(F)(F)F
InChIInChI=1S/C17H16BrF4NO2S/c1-12(13-5-3-2-4-6-13)26(24,25)23(11-17(20,21)22)10-14-7-8-15(18)9-16(14)19/h2-9,12H,10-11H2,1H3
InChIKeyVLQPEGGFRQHALT-UHFFFAOYSA-N
XLogP5.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide (CID 86690640) is N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide is CC(c1ccccc1)S(=O)(=O)N(Cc1ccc(Br)cc1F)CC(F)(F)F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The InChIKey is VLQPEGGFRQHALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF4NO2S/c1-12(13-5-3-2-4-6-13)26(24,25)23(11-17(20,21)22)10-14-7-8-15(18)9-16(14)19/h2-9,12H,10-11H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide has a molecular weight of 454.28 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide is sourced from PubChem (CID 86690640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).