4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide

C19H23F2NO4S — CID 91809327

IUPAC4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C19H23F2NO4S/c1-27(24,25)22-18(23)14-5-16(21)17(6-15(14)20)26-10-19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,11-13H,2-4,7-10H2,1H3,(H,22,23)
InChIKeyAEFVIYQUYHNRDX-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.25
Rot. Bonds5

About 4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide

4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide (PubChem CID 91809327) has the molecular formula C19H23F2NO4S and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
PubChem CID91809327
Molecular FormulaC19H23F2NO4S
Molecular Weight399.46 g/mol
Exact Mass399.13
IUPAC Name4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C19H23F2NO4S/c1-27(24,25)22-18(23)14-5-16(21)17(6-15(14)20)26-10-19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,11-13H,2-4,7-10H2,1H3,(H,22,23)
InChIKeyAEFVIYQUYHNRDX-UHFFFAOYSA-N
XLogP3.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide
CID 86703602
4-(1-adamantylmethylamino)-5-chloro-2-fluoro-N-methylsulfonylbenzamide
CID 86702839
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 90016435
5-chloro-2-fluoro-N-methylsulfonyl-4-[2-(3-tricyclo[3.3.1.03,7]nonanyl)ethoxy]benzamide
CID 123932799
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
CID 123713237
4-(1-adamantylmethoxy)-3-cyclobutyl-N-methylsulfonylbenzamide
CID 90015720
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide
CID 90016623
1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
CID 149376902
(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
4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide (CID 91809327) is 4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(F)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide?
The InChIKey is AEFVIYQUYHNRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO4S/c1-27(24,25)22-18(23)14-5-16(21)17(6-15(14)20)26-10-19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,11-13H,2-4,7-10H2,1H3,(H,22,23).
What are the key properties of 4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide?
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide has a molecular weight of 399.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 91809327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).