N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide

C19H30N3O4S+ — CID 11867255

About N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide

N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide (PubChem CID 11867255) has the molecular formula C19H30N3O4S+ and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide
• PubChem CID: 11867255
• Molecular Formula: C19H30N3O4S+
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.20
• IUPAC Name: N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](C2CCOCC2)C1
• InChI: InChI=1S/C19H29N3O4S/c1-2-9-27(24,25)20-17-3-4-18-15-10-14(12-22(18)19(17)23)11-21(13-15)16-5-7-26-8-6-16/h3-4,14-16,20H,2,5-13H2,1H3/p+1/t14-,15+/m0/s1
• InChIKey: WSRBLGNVYHTYEF-LSDHHAIUSA-O
• XLogP: 0.18
• TPSA: 81.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide?

The IUPAC name of N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide (CID 11867255) is N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide.

What is the SMILES notation for N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide?

The canonical SMILES for N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](C2CCOCC2)C1.

What is the InChIKey of N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide?

The InChIKey is WSRBLGNVYHTYEF-LSDHHAIUSA-O. The full InChI is InChI=1S/C19H29N3O4S/c1-2-9-27(24,25)20-17-3-4-18-15-10-14(12-22(18)19(17)23)11-21(13-15)16-5-7-26-8-6-16/h3-4,14-16,20H,2,5-13H2,1H3/p+1/t14-,15+/m0/s1.

What are the key properties of N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide?

N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide has a molecular weight of 396.53 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R)-11-(oxan-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide is sourced from PubChem (CID 11867255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).