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

C12H18N3O3S+ — CID 11867201

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

N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methanesulfonamide (PubChem CID 11867201) has the molecular formula C12H18N3O3S+ and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methanesulfonamide
• PubChem CID: 11867201
• Molecular Formula: C12H18N3O3S+
• Molecular Weight: 284.36 g/mol
• Exact Mass: 284.11
• IUPAC Name: N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2n(c1=O)C[C@@H]1C[NH2+]C[C@H]2C1
• InChI: InChI=1S/C12H17N3O3S/c1-19(17,18)14-10-2-3-11-9-4-8(5-13-6-9)7-15(11)12(10)16/h2-3,8-9,13-14H,4-7H2,1H3/p+1/t8-,9+/m0/s1
• InChIKey: INCQKOVAPQSAPA-DTWKUNHWSA-O
• XLogP: -1.10
• TPSA: 84.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.36
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methanesulfonamide (CID 11867201) is N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methanesulfonamide.

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

The canonical SMILES for N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2n(c1=O)C[C@@H]1C[NH2+]C[C@H]2C1.

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

The InChIKey is INCQKOVAPQSAPA-DTWKUNHWSA-O. The full InChI is InChI=1S/C12H17N3O3S/c1-19(17,18)14-10-2-3-11-9-4-8(5-13-6-9)7-15(11)12(10)16/h2-3,8-9,13-14H,4-7H2,1H3/p+1/t8-,9+/m0/s1.

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

N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methanesulfonamide has a molecular weight of 284.36 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methanesulfonamide is sourced from PubChem (CID 11867201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).