4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide

C23H29F3N2O4S — CID 147040082

IUPAC4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)CC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C23H29F3N2O4S/c1-21(2,28-33(31,32)18-6-4-3-5-17(18)23(24,25)26)19(29)9-16-14-7-13-8-15(16)12-22(10-13,11-14)20(27)30/h3-6,13-16,28H,7-12H2,1-2H3,(H2,27,30)
InChIKeyAZGWVFPGBWLTJH-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.65
Rot. Bonds7

About 4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide

4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide (PubChem CID 147040082) has the molecular formula C23H29F3N2O4S and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide
PubChem CID147040082
Molecular FormulaC23H29F3N2O4S
Molecular Weight486.56 g/mol
Exact Mass486.18
IUPAC Name4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)CC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C23H29F3N2O4S/c1-21(2,28-33(31,32)18-6-4-3-5-17(18)23(24,25)26)19(29)9-16-14-7-13-8-15(16)12-22(10-13,11-14)20(27)30/h3-6,13-16,28H,7-12H2,1-2H3,(H2,27,30)
InChIKeyAZGWVFPGBWLTJH-UHFFFAOYSA-N
XLogP3.65
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide?
The IUPAC name of 4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide (CID 147040082) is 4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide.
What is the SMILES notation for 4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide?
The canonical SMILES for 4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)CC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide?
The InChIKey is AZGWVFPGBWLTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O4S/c1-21(2,28-33(31,32)18-6-4-3-5-17(18)23(24,25)26)19(29)9-16-14-7-13-8-15(16)12-22(10-13,11-14)20(27)30/h3-6,13-16,28H,7-12H2,1-2H3,(H2,27,30).
What are the key properties of 4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide?
4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide is sourced from PubChem (CID 147040082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).