4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide

C24H31FN2O4S — CID 86703511

IUPAC4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2C3CC4CC(C3)CC2C4)cc1F
InChIInChI=1S/C24H31FN2O4S/c25-22-12-23(31-13-21-17-7-14-6-15(9-17)10-18(21)8-14)19(16-2-3-16)11-20(22)24(28)26-32(29,30)27-4-1-5-27/h11-12,14-18,21H,1-10,13H2,(H,26,28)
InChIKeyUNPJOXGIHJVJQC-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.83
Rot. Bonds7

About 4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide

4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide (PubChem CID 86703511) has the molecular formula C24H31FN2O4S and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide
PubChem CID86703511
Molecular FormulaC24H31FN2O4S
Molecular Weight462.59 g/mol
Exact Mass462.20
IUPAC Name4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2C3CC4CC(C3)CC2C4)cc1F
InChIInChI=1S/C24H31FN2O4S/c25-22-12-23(31-13-21-17-7-14-6-15(9-17)10-18(21)8-14)19(16-2-3-16)11-20(22)24(28)26-32(29,30)27-4-1-5-27/h11-12,14-18,21H,1-10,13H2,(H,26,28)
InChIKeyUNPJOXGIHJVJQC-UHFFFAOYSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide (CID 86703511) is 4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for 4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2C3CC4CC(C3)CC2C4)cc1F.
What is the InChIKey of 4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide?
The InChIKey is UNPJOXGIHJVJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4S/c25-22-12-23(31-13-21-17-7-14-6-15(9-17)10-18(21)8-14)19(16-2-3-16)11-20(22)24(28)26-32(29,30)27-4-1-5-27/h11-12,14-18,21H,1-10,13H2,(H,26,28).
What are the key properties of 4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide?
4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide has a molecular weight of 462.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 86703511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).