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

C26H36FNO5S — CID 90031843

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide
SMILESCC(C)OCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H36FNO5S/c1-16(2)32-5-6-34(30,31)28-25(29)22-10-21(20-3-4-20)24(11-23(22)27)33-15-26-12-17-7-18(13-26)9-19(8-17)14-26/h10-11,16-20H,3-9,12-15H2,1-2H3,(H,28,29)
InChIKeyAHRVELVJYRDFDE-UHFFFAOYSA-N
MW493.64 g/mol
LogP4.78
Rot. Bonds10

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

4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide (PubChem CID 90031843) has the molecular formula C26H36FNO5S and a molecular weight of 493.64 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide
PubChem CID90031843
Molecular FormulaC26H36FNO5S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide
SMILESCC(C)OCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H36FNO5S/c1-16(2)32-5-6-34(30,31)28-25(29)22-10-21(20-3-4-20)24(11-23(22)27)33-15-26-12-17-7-18(13-26)9-19(8-17)14-26/h10-11,16-20H,3-9,12-15H2,1-2H3,(H,28,29)
InChIKeyAHRVELVJYRDFDE-UHFFFAOYSA-N
XLogP4.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.78
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-propan-2-yloxyethylsulfonyl)benzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide (CID 90031843) is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide is CC(C)OCCS(=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-propan-2-yloxyethylsulfonyl)benzamide?
The InChIKey is AHRVELVJYRDFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FNO5S/c1-16(2)32-5-6-34(30,31)28-25(29)22-10-21(20-3-4-20)24(11-23(22)27)33-15-26-12-17-7-18(13-26)9-19(8-17)14-26/h10-11,16-20H,3-9,12-15H2,1-2H3,(H,28,29).
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(2-propan-2-yloxyethylsulfonyl)benzamide has a molecular weight of 493.64 g/mol, XLogP of 4.78, 10 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-propan-2-yloxyethylsulfonyl)benzamide is sourced from PubChem (CID 90031843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).