4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide

C23H31NO4S — CID 90015720

IUPAC4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C2CCC2)c1
InChIInChI=1S/C23H31NO4S/c1-29(26,27)24-22(25)19-5-6-21(20(10-19)18-3-2-4-18)28-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h5-6,10,15-18H,2-4,7-9,11-14H2,1H3,(H,24,25)
InChIKeyNBYKHBQUUXDOJN-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.24
Rot. Bonds6

About 4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide

4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide (PubChem CID 90015720) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide
PubChem CID90015720
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C2CCC2)c1
InChIInChI=1S/C23H31NO4S/c1-29(26,27)24-22(25)19-5-6-21(20(10-19)18-3-2-4-18)28-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h5-6,10,15-18H,2-4,7-9,11-14H2,1H3,(H,24,25)
InChIKeyNBYKHBQUUXDOJN-UHFFFAOYSA-N
XLogP4.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
CID 149376902
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 90016435
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(1-ethylcyclopropyl)-2-fluorobenzamide
CID 160780008
1-adamantylmethyl 4-(methanesulfonamido)benzoate
CID 5305298
1-[4-(1-adamantylmethoxy)-3-(trifluoromethyl)phenyl]-2-(azetidin-1-ylsulfonyl)ethanone
CID 147044257
4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide
CID 86703602
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-oxa-7-azaspiro[3.5]nonan-7-ylsulfonyl)benzamide
CID 90016454
methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate
CID 153062285
methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate
CID 118648878

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide (CID 90015720) is 4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C2CCC2)c1.
What is the InChIKey of 4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide?
The InChIKey is NBYKHBQUUXDOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-29(26,27)24-22(25)19-5-6-21(20(10-19)18-3-2-4-18)28-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h5-6,10,15-18H,2-4,7-9,11-14H2,1H3,(H,24,25).
What are the key properties of 4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide?
4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide has a molecular weight of 417.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 90015720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).