N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C21H27F3N2O3S — CID 71246911

IUPACN-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(C)(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27F3N2O3S/c1-20(2,26-30(28,29)17-5-3-16(4-6-17)21(22,23)24)19(27)25-18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18,26H,7-11H2,1-2H3,(H,25,27)
InChIKeyZDOCQQVJHRHWTP-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.70
Rot. Bonds5

About N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide

N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 71246911) has the molecular formula C21H27F3N2O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID71246911
Molecular FormulaC21H27F3N2O3S
Molecular Weight444.52 g/mol
Exact Mass444.17
IUPAC NameN-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(C)(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27F3N2O3S/c1-20(2,26-30(28,29)17-5-3-16(4-6-17)21(22,23)24)19(27)25-18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18,26H,7-11H2,1-2H3,(H,25,27)
InChIKeyZDOCQQVJHRHWTP-UHFFFAOYSA-N
XLogP3.70
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 71246911) is N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide is CC(C)(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is ZDOCQQVJHRHWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3S/c1-20(2,26-30(28,29)17-5-3-16(4-6-17)21(22,23)24)19(27)25-18-14-8-12-7-13(10-14)11-15(18)9-12/h3-6,12-15,18,26H,7-11H2,1-2H3,(H,25,27).
What are the key properties of N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 444.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 71246911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).