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

C23H29F3N2O5S — CID 158407036

IUPAC3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1OC(F)(F)F)C(=O)CC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C23H29F3N2O5S/c1-20(2,28-34(31,32)17-6-4-3-5-16(17)33-23(24,25)26)18(29)12-21-8-14-7-15(9-21)11-22(10-14,13-21)19(27)30/h3-6,14-15,28H,7-13H2,1-2H3,(H2,27,30)
InChIKeyRHPLLALDGHWGHL-UHFFFAOYSA-N
MW502.56 g/mol
LogP3.67
Rot. Bonds8

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

3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide (PubChem CID 158407036) has the molecular formula C23H29F3N2O5S and a molecular weight of 502.56 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide
PubChem CID158407036
Molecular FormulaC23H29F3N2O5S
Molecular Weight502.56 g/mol
Exact Mass502.17
IUPAC Name3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccccc1OC(F)(F)F)C(=O)CC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C23H29F3N2O5S/c1-20(2,28-34(31,32)17-6-4-3-5-16(17)33-23(24,25)26)18(29)12-21-8-14-7-15(9-21)11-22(10-14,13-21)19(27)30/h3-6,14-15,28H,7-13H2,1-2H3,(H2,27,30)
InChIKeyRHPLLALDGHWGHL-UHFFFAOYSA-N
XLogP3.67
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide
CID 158698747
3-[[2-[(2,3-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 90294303
3-[[2-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 90294215
4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
CID 147894696
N-[4-(2-adamantyl)-2-methyl-3-oxobutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 148654526
3-[2-[1-[(2,5-difluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
CID 158698743
N-methoxy-2-(trifluoromethoxy)benzenesulfonamide
CID 60713586
3-[[2-methyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]adamantane-1-carboxamide
CID 90294234
N-(2-aminopropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 63731279
N-(2-hydroxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 43502048
N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
3-[[2-[(3,5-difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 90294283

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide?
The IUPAC name of 3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide (CID 158407036) is 3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide?
The canonical SMILES for 3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1ccccc1OC(F)(F)F)C(=O)CC12CC3CC(C1)CC(C(N)=O)(C3)C2.
What is the InChIKey of 3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide?
The InChIKey is RHPLLALDGHWGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O5S/c1-20(2,28-34(31,32)17-6-4-3-5-16(17)33-23(24,25)26)18(29)12-21-8-14-7-15(9-21)11-22(10-14,13-21)19(27)30/h3-6,14-15,28H,7-13H2,1-2H3,(H2,27,30).
What are the key properties of 3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide?
3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide is sourced from PubChem (CID 158407036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).