N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide

C22H17F6NO3S — CID 24776338

IUPACN-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C22H17F6NO3S/c23-20(24,25)15-29(33(31,32)19-9-5-2-6-10-19)18-13-11-17(12-14-18)21(30,22(26,27)28)16-7-3-1-4-8-16/h1-14,30H,15H2
InChIKeyIWYOSSYNDBCVIR-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.24
Rot. Bonds6

About N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide

N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide (PubChem CID 24776338) has the molecular formula C22H17F6NO3S and a molecular weight of 489.44 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide
PubChem CID24776338
Molecular FormulaC22H17F6NO3S
Molecular Weight489.44 g/mol
Exact Mass489.08
IUPAC NameN-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C22H17F6NO3S/c23-20(24,25)15-29(33(31,32)19-9-5-2-6-10-19)18-13-11-17(12-14-18)21(30,22(26,27)28)16-7-3-1-4-8-16/h1-14,30H,15H2
InChIKeyIWYOSSYNDBCVIR-UHFFFAOYSA-N
XLogP5.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide (CID 24776338) is N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide?
The InChIKey is IWYOSSYNDBCVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO3S/c23-20(24,25)15-29(33(31,32)19-9-5-2-6-10-19)18-13-11-17(12-14-18)21(30,22(26,27)28)16-7-3-1-4-8-16/h1-14,30H,15H2.
What are the key properties of N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide?
N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide has a molecular weight of 489.44 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24776338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).