4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide

C24H30FNO5S — CID 166629148

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C1COC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H30FNO5S/c25-21-7-22(31-13-24-8-14-3-15(9-24)5-16(4-14)10-24)19(17-1-2-17)6-20(21)23(27)26-32(28,29)18-11-30-12-18/h6-7,14-18H,1-5,8-13H2,(H,26,27)
InChIKeyYYVCJPDYCCNDLJ-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.76
Rot. Bonds7

About 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide

4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide (PubChem CID 166629148) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide
PubChem CID166629148
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C1COC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H30FNO5S/c25-21-7-22(31-13-24-8-14-3-15(9-24)5-16(4-14)10-24)19(17-1-2-17)6-20(21)23(27)26-32(28,29)18-11-30-12-18/h6-7,14-18H,1-5,8-13H2,(H,26,27)
InChIKeyYYVCJPDYCCNDLJ-UHFFFAOYSA-N
XLogP3.76
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.76
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-(oxetan-3-ylsulfonyl)benzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide (CID 166629148) is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide is O=C(NS(=O)(=O)C1COC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide?
The InChIKey is YYVCJPDYCCNDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5S/c25-21-7-22(31-13-24-8-14-3-15(9-24)5-16(4-14)10-24)19(17-1-2-17)6-20(21)23(27)26-32(28,29)18-11-30-12-18/h6-7,14-18H,1-5,8-13H2,(H,26,27).
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(oxetan-3-ylsulfonyl)benzamide has a molecular weight of 463.57 g/mol, XLogP of 3.76, 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-(oxetan-3-ylsulfonyl)benzamide is sourced from PubChem (CID 166629148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).