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

C21H18F3NO3S — CID 70686772

IUPACN-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide
SMILESCN(c1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18F3NO3S/c1-25(29(27,28)19-10-6-3-7-11-19)18-14-12-17(13-15-18)20(26,21(22,23)24)16-8-4-2-5-9-16/h2-15,26H,1H3
InChIKeyJMAHWDNJLLYEPP-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.31
Rot. Bonds5

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

N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide (PubChem CID 70686772) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide
PubChem CID70686772
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC NameN-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide
SMILESCN(c1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18F3NO3S/c1-25(29(27,28)19-10-6-3-7-11-19)18-14-12-17(13-15-18)20(26,21(22,23)24)16-8-4-2-5-9-16/h2-15,26H,1H3
InChIKeyJMAHWDNJLLYEPP-UHFFFAOYSA-N
XLogP4.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide (CID 70686772) is N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide is CN(c1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide?
The InChIKey is JMAHWDNJLLYEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-25(29(27,28)19-10-6-3-7-11-19)18-14-12-17(13-15-18)20(26,21(22,23)24)16-8-4-2-5-9-16/h2-15,26H,1H3.
What are the key properties of N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide?
N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide has a molecular weight of 421.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 70686772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).