4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide

C24H30F2N2O4S — CID 90015886

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CC(F)C1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H30F2N2O4S/c25-18-11-28(12-18)33(30,31)27-23(29)20-6-19(17-1-2-17)22(7-21(20)26)32-13-24-8-14-3-15(9-24)5-16(4-14)10-24/h6-7,14-18H,1-5,8-13H2,(H,27,29)
InChIKeyUTICZDOENGIDOA-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.93
Rot. Bonds7

About 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide

4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide (PubChem CID 90015886) has the molecular formula C24H30F2N2O4S and a molecular weight of 480.58 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide
PubChem CID90015886
Molecular FormulaC24H30F2N2O4S
Molecular Weight480.58 g/mol
Exact Mass480.19
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CC(F)C1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H30F2N2O4S/c25-18-11-28(12-18)33(30,31)27-23(29)20-6-19(17-1-2-17)22(7-21(20)26)32-13-24-8-14-3-15(9-24)5-16(4-14)10-24/h6-7,14-18H,1-5,8-13H2,(H,27,29)
InChIKeyUTICZDOENGIDOA-UHFFFAOYSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide (CID 90015886) is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide is O=C(NS(=O)(=O)N1CC(F)C1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide?
The InChIKey is UTICZDOENGIDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O4S/c25-18-11-28(12-18)33(30,31)27-23(29)20-6-19(17-1-2-17)22(7-21(20)26)32-13-24-8-14-3-15(9-24)5-16(4-14)10-24/h6-7,14-18H,1-5,8-13H2,(H,27,29).
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide has a molecular weight of 480.58 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-fluoroazetidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 90015886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).