3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide

C24H24F2N3O3S+ — CID 11867285

About 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide

3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (PubChem CID 11867285) has the molecular formula C24H24F2N3O3S+ and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
• PubChem CID: 11867285
• Molecular Formula: C24H24F2N3O3S+
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.15
• IUPAC Name: 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
• SMILES: O=c1c(NS(=O)(=O)c2cccc(F)c2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccc(F)cc2)C1
• InChI: InChI=1S/C24H23F2N3O3S/c25-19-6-4-16(5-7-19)12-28-13-17-10-18(15-28)23-9-8-22(24(30)29(23)14-17)27-33(31,32)21-3-1-2-20(26)11-21/h1-9,11,17-18,27H,10,12-15H2/p+1/t17-,18+/m0/s1
• InChIKey: HPYVHCPWINHKLW-ZWKOTPCHSA-O
• XLogP: 2.13
• TPSA: 72.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

The IUPAC name of 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (CID 11867285) is 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.

What is the SMILES notation for 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

The canonical SMILES for 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is O=c1c(NS(=O)(=O)c2cccc(F)c2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccc(F)cc2)C1.

What is the InChIKey of 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

The InChIKey is HPYVHCPWINHKLW-ZWKOTPCHSA-O. The full InChI is InChI=1S/C24H23F2N3O3S/c25-19-6-4-16(5-7-19)12-28-13-17-10-18(15-28)23-9-8-22(24(30)29(23)14-17)27-33(31,32)21-3-1-2-20(26)11-21/h1-9,11,17-18,27H,10,12-15H2/p+1/t17-,18+/m0/s1.

What are the key properties of 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide has a molecular weight of 472.54 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is sourced from PubChem (CID 11867285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).