4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide

C24H31FN2O6S — CID 90016623

IUPAC4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2(O)COC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H31FN2O6S/c25-20-8-21(33-12-23-9-15-4-16(10-23)6-17(5-15)11-23)19(24(29)13-32-14-24)7-18(20)22(28)26-34(30,31)27-2-1-3-27/h7-8,15-17,29H,1-6,9-14H2,(H,26,28)
InChIKeyFVLAMDMAFGGDDC-UHFFFAOYSA-N
MW494.59 g/mol
LogP2.32
Rot. Bonds7

About 4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide

4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide (PubChem CID 90016623) has the molecular formula C24H31FN2O6S and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide
PubChem CID90016623
Molecular FormulaC24H31FN2O6S
Molecular Weight494.59 g/mol
Exact Mass494.19
IUPAC Name4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2(O)COC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H31FN2O6S/c25-20-8-21(33-12-23-9-15-4-16(10-23)6-17(5-15)11-23)19(24(29)13-32-14-24)7-18(20)22(28)26-34(30,31)27-2-1-3-27/h7-8,15-17,29H,1-6,9-14H2,(H,26,28)
InChIKeyFVLAMDMAFGGDDC-UHFFFAOYSA-N
XLogP2.32
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide (CID 90016623) is 4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2(O)COC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide?
The InChIKey is FVLAMDMAFGGDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O6S/c25-20-8-21(33-12-23-9-15-4-16(10-23)6-17(5-15)11-23)19(24(29)13-32-14-24)7-18(20)22(28)26-34(30,31)27-2-1-3-27/h7-8,15-17,29H,1-6,9-14H2,(H,26,28).
What are the key properties of 4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide?
4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide has a molecular weight of 494.59 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-2-fluoro-5-(3-hydroxyoxetan-3-yl)benzamide is sourced from PubChem (CID 90016623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).