N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide

C18H18BrF4NO2S — CID 86690641

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide
SMILESCC(C)(c1ccccc1)S(=O)(=O)N(Cc1ccc(Br)cc1F)CC(F)(F)F
InChIInChI=1S/C18H18BrF4NO2S/c1-17(2,14-6-4-3-5-7-14)27(25,26)24(12-18(21,22)23)11-13-8-9-15(19)10-16(13)20/h3-10H,11-12H2,1-2H3
InChIKeyDLYNEDWONFCBBV-UHFFFAOYSA-N
MW468.31 g/mol
LogP5.22
Rot. Bonds6

About N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide

N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide (PubChem CID 86690641) has the molecular formula C18H18BrF4NO2S and a molecular weight of 468.31 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide
PubChem CID86690641
Molecular FormulaC18H18BrF4NO2S
Molecular Weight468.31 g/mol
Exact Mass467.02
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide
SMILESCC(C)(c1ccccc1)S(=O)(=O)N(Cc1ccc(Br)cc1F)CC(F)(F)F
InChIInChI=1S/C18H18BrF4NO2S/c1-17(2,14-6-4-3-5-7-14)27(25,26)24(12-18(21,22)23)11-13-8-9-15(19)10-16(13)20/h3-10H,11-12H2,1-2H3
InChIKeyDLYNEDWONFCBBV-UHFFFAOYSA-N
XLogP5.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.31
LogP ≤ 55.22
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]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide (CID 86690641) is N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide is CC(C)(c1ccccc1)S(=O)(=O)N(Cc1ccc(Br)cc1F)CC(F)(F)F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide?
The InChIKey is DLYNEDWONFCBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF4NO2S/c1-17(2,14-6-4-3-5-7-14)27(25,26)24(12-18(21,22)23)11-13-8-9-15(19)10-16(13)20/h3-10H,11-12H2,1-2H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide?
N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide has a molecular weight of 468.31 g/mol, XLogP of 5.22, 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]-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide is sourced from PubChem (CID 86690641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).