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

C25H33FN2O5S — CID 90016435

IUPAC4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
SMILESCOC1CN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIInChI=1S/C25H33FN2O5S/c1-32-19-12-28(13-19)34(30,31)27-24(29)21-7-20(18-2-3-18)23(8-22(21)26)33-14-25-9-15-4-16(10-25)6-17(5-15)11-25/h7-8,15-19H,2-6,9-14H2,1H3,(H,27,29)
InChIKeyJDJPOKWOABXJKL-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.60
Rot. Bonds8

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

4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide (PubChem CID 90016435) has the molecular formula C25H33FN2O5S and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
PubChem CID90016435
Molecular FormulaC25H33FN2O5S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
SMILESCOC1CN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIInChI=1S/C25H33FN2O5S/c1-32-19-12-28(13-19)34(30,31)27-24(29)21-7-20(18-2-3-18)23(8-22(21)26)33-14-25-9-15-4-16(10-25)6-17(5-15)11-25/h7-8,15-19H,2-6,9-14H2,1H3,(H,27,29)
InChIKeyJDJPOKWOABXJKL-UHFFFAOYSA-N
XLogP3.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.60
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-(3-methoxyazetidin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide (CID 90016435) is 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide is COC1CN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide?
The InChIKey is JDJPOKWOABXJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O5S/c1-32-19-12-28(13-19)34(30,31)27-24(29)21-7-20(18-2-3-18)23(8-22(21)26)33-14-25-9-15-4-16(10-25)6-17(5-15)11-25/h7-8,15-19H,2-6,9-14H2,1H3,(H,27,29).
What are the key properties of 4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide?
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide has a molecular weight of 492.61 g/mol, XLogP of 3.60, 8 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-(3-methoxyazetidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 90016435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).