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

C26H34FNO5S — CID 86703480

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C1CCOCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H34FNO5S/c27-23-11-24(33-15-26-12-16-7-17(13-26)9-18(8-16)14-26)21(19-1-2-19)10-22(23)25(29)28-34(30,31)20-3-5-32-6-4-20/h10-11,16-20H,1-9,12-15H2,(H,28,29)
InChIKeyCTTFMIWXSMYUHF-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.54
Rot. Bonds7

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

4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide (PubChem CID 86703480) has the molecular formula C26H34FNO5S and a molecular weight of 491.63 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
PubChem CID86703480
Molecular FormulaC26H34FNO5S
Molecular Weight491.63 g/mol
Exact Mass491.21
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C1CCOCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H34FNO5S/c27-23-11-24(33-15-26-12-16-7-17(13-26)9-18(8-16)14-26)21(19-1-2-19)10-22(23)25(29)28-34(30,31)20-3-5-32-6-4-20/h10-11,16-20H,1-9,12-15H2,(H,28,29)
InChIKeyCTTFMIWXSMYUHF-UHFFFAOYSA-N
XLogP4.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.54
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-(oxan-4-ylsulfonyl)benzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide (CID 86703480) is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide is O=C(NS(=O)(=O)C1CCOCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
The InChIKey is CTTFMIWXSMYUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO5S/c27-23-11-24(33-15-26-12-16-7-17(13-26)9-18(8-16)14-26)21(19-1-2-19)10-22(23)25(29)28-34(30,31)20-3-5-32-6-4-20/h10-11,16-20H,1-9,12-15H2,(H,28,29).
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxan-4-ylsulfonyl)benzamide has a molecular weight of 491.63 g/mol, XLogP of 4.54, 7 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-(oxan-4-ylsulfonyl)benzamide is sourced from PubChem (CID 86703480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).