3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide

C24H29F3N2O5S — CID 158698747

IUPAC3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(CC(CC(=O)C4(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CCC4)(C3)C1)C2
InChIInChI=1S/C24H29F3N2O5S/c25-24(26,27)34-17-2-4-18(5-3-17)35(32,33)29-23(6-1-7-23)19(30)13-21-9-15-8-16(10-21)12-22(11-15,14-21)20(28)31/h2-5,15-16,29H,1,6-14H2,(H2,28,31)
InChIKeyUMOBBLPNQBUIQJ-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.82
Rot. Bonds8

About 3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide

3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide (PubChem CID 158698747) has the molecular formula C24H29F3N2O5S and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide
PubChem CID158698747
Molecular FormulaC24H29F3N2O5S
Molecular Weight514.57 g/mol
Exact Mass514.17
IUPAC Name3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(CC(CC(=O)C4(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CCC4)(C3)C1)C2
InChIInChI=1S/C24H29F3N2O5S/c25-24(26,27)34-17-2-4-18(5-3-17)35(32,33)29-23(6-1-7-23)19(30)13-21-9-15-8-16(10-21)12-22(11-15,14-21)20(28)31/h2-5,15-16,29H,1,6-14H2,(H2,28,31)
InChIKeyUMOBBLPNQBUIQJ-UHFFFAOYSA-N
XLogP3.82
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[1-[(2,5-difluorophenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
CID 158698743
3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide
CID 158407036
N-[1-(hydroxymethyl)cyclopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115902946
4-[2-[1-[(3-fluoro-4-methoxyphenyl)sulfonylamino]cyclobutyl]-2-oxoethyl]adamantane-1-carboxamide
CID 157382787
(5S,7R)-3-chloro-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957211
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
4-(1-adamantylmethylsulfamoyl)benzamide
CID 86911830
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
CID 38545209
N-(3-oxo-3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 27658627
3-[[1-[(3-chloro-2-methylphenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294402

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide?
The IUPAC name of 3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide (CID 158698747) is 3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide is NC(=O)C12CC3CC(CC(CC(=O)C4(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CCC4)(C3)C1)C2.
What is the InChIKey of 3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide?
The InChIKey is UMOBBLPNQBUIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O5S/c25-24(26,27)34-17-2-4-18(5-3-17)35(32,33)29-23(6-1-7-23)19(30)13-21-9-15-8-16(10-21)12-22(11-15,14-21)20(28)31/h2-5,15-16,29H,1,6-14H2,(H2,28,31).
What are the key properties of 3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide?
3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclobutyl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 158698747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).