4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide

C24H32FNO5S — CID 86702902

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
SMILESCOCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H32FNO5S/c1-30-4-5-32(28,29)26-23(27)20-9-19(18-2-3-18)22(10-21(20)25)31-14-24-11-15-6-16(12-24)8-17(7-15)13-24/h9-10,15-18H,2-8,11-14H2,1H3,(H,26,27)
InChIKeyAADZPNRBAZVGNN-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.00
Rot. Bonds9

About 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide

4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide (PubChem CID 86702902) has the molecular formula C24H32FNO5S and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
PubChem CID86702902
Molecular FormulaC24H32FNO5S
Molecular Weight465.59 g/mol
Exact Mass465.20
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
SMILESCOCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H32FNO5S/c1-30-4-5-32(28,29)26-23(27)20-9-19(18-2-3-18)22(10-21(20)25)31-14-24-11-15-6-16(12-24)8-17(7-15)13-24/h9-10,15-18H,2-8,11-14H2,1H3,(H,26,27)
InChIKeyAADZPNRBAZVGNN-UHFFFAOYSA-N
XLogP4.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide (CID 86702902) is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide is COCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
The InChIKey is AADZPNRBAZVGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO5S/c1-30-4-5-32(28,29)26-23(27)20-9-19(18-2-3-18)22(10-21(20)25)31-14-24-11-15-6-16(12-24)8-17(7-15)13-24/h9-10,15-18H,2-8,11-14H2,1H3,(H,26,27).
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide has a molecular weight of 465.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide is sourced from PubChem (CID 86702902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).