N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide

C18H20F3NO4S — CID 56764272

IUPACN-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4S/c1-17(23,12-11-14-5-3-2-4-6-14)13-22-27(24,25)16-9-7-15(8-10-16)26-18(19,20)21/h2-10,22-23H,11-13H2,1H3
InChIKeyYTZIVGZVBWQEHW-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.25
Rot. Bonds8

About N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide

N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 56764272) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID56764272
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC NameN-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4S/c1-17(23,12-11-14-5-3-2-4-6-14)13-22-27(24,25)16-9-7-15(8-10-16)26-18(19,20)21/h2-10,22-23H,11-13H2,1H3
InChIKeyYTZIVGZVBWQEHW-UHFFFAOYSA-N
XLogP3.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide (CID 56764272) is N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide is CC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is YTZIVGZVBWQEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4S/c1-17(23,12-11-14-5-3-2-4-6-14)13-22-27(24,25)16-9-7-15(8-10-16)26-18(19,20)21/h2-10,22-23H,11-13H2,1H3.
What are the key properties of N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 403.42 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 56764272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).