7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

C18H20FN3O5S — CID 53164986

About 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 53164986) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

• Compound Name: 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
• PubChem CID: 53164986
• Molecular Formula: C18H20FN3O5S
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.11
• IUPAC Name: 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
• SMILES: O=C(NCc1ccco1)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
• InChI: InChI=1S/C18H20FN3O5S/c19-13-3-1-5-17(7-13)28(24,25)22-11-15-9-21(10-16(12-22)27-15)18(23)20-8-14-4-2-6-26-14/h1-7,15-16H,8-12H2,(H,20,23)
• InChIKey: REQMWRBMGJZWLS-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?

The IUPAC name of 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (CID 53164986) is 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

What is the SMILES notation for 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?

The canonical SMILES for 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is O=C(NCc1ccco1)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2.

What is the InChIKey of 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?

The InChIKey is REQMWRBMGJZWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c19-13-3-1-5-17(7-13)28(24,25)22-11-15-9-21(10-16(12-22)27-15)18(23)20-8-14-4-2-6-26-14/h1-7,15-16H,8-12H2,(H,20,23).

What are the key properties of 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?

7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 53164986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).