N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide

C21H27F3N2O4S — CID 140679136

IUPACN-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)S(=O)(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H27F3N2O4S/c1-19(2,31(29,30)26-16-6-4-3-5-15(16)21(22,23)24)18(27)25-17-13-7-12-8-14(17)11-20(28,9-12)10-13/h3-6,12-14,17,26,28H,7-11H2,1-2H3,(H,25,27)
InChIKeyWYSOXHSXBGSRAG-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.28
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide

N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide (PubChem CID 140679136) has the molecular formula C21H27F3N2O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide
PubChem CID140679136
Molecular FormulaC21H27F3N2O4S
Molecular Weight460.52 g/mol
Exact Mass460.16
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)S(=O)(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H27F3N2O4S/c1-19(2,31(29,30)26-16-6-4-3-5-15(16)21(22,23)24)18(27)25-17-13-7-12-8-14(17)11-20(28,9-12)10-13/h3-6,12-14,17,26,28H,7-11H2,1-2H3,(H,25,27)
InChIKeyWYSOXHSXBGSRAG-UHFFFAOYSA-N
XLogP3.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide (CID 140679136) is N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide is CC(C)(C(=O)NC1C2CC3CC1CC(O)(C3)C2)S(=O)(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide?
The InChIKey is WYSOXHSXBGSRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4S/c1-19(2,31(29,30)26-16-6-4-3-5-15(16)21(22,23)24)18(27)25-17-13-7-12-8-14(17)11-20(28,9-12)10-13/h3-6,12-14,17,26,28H,7-11H2,1-2H3,(H,25,27).
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide?
N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide has a molecular weight of 460.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-methyl-2-[[2-(trifluoromethyl)phenyl]sulfamoyl]propanamide is sourced from PubChem (CID 140679136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).