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

C18H19N4O3S+ — CID 11867203

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

2-cyano-N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (PubChem CID 11867203) has the molecular formula C18H19N4O3S+ and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-cyano-N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-cyano-N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
• PubChem CID: 11867203
• Molecular Formula: C18H19N4O3S+
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.12
• IUPAC Name: 2-cyano-N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
• SMILES: N#Cc1ccccc1S(=O)(=O)Nc1ccc2n(c1=O)C[C@@H]1C[NH2+]C[C@H]2C1
• InChI: InChI=1S/C18H18N4O3S/c19-8-13-3-1-2-4-17(13)26(24,25)21-15-5-6-16-14-7-12(9-20-10-14)11-22(16)18(15)23/h1-6,12,14,20-21H,7,9-11H2/p+1/t12-,14+/m0/s1
• InChIKey: FGXZEYSBSFFVEG-GXTWGEPZSA-O
• XLogP: 0.20
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-cyano-N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (CID 11867203) is 2-cyano-N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.

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

The canonical SMILES for 2-cyano-N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)Nc1ccc2n(c1=O)C[C@@H]1C[NH2+]C[C@H]2C1.

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

The InChIKey is FGXZEYSBSFFVEG-GXTWGEPZSA-O. The full InChI is InChI=1S/C18H18N4O3S/c19-8-13-3-1-2-4-17(13)26(24,25)21-15-5-6-16-14-7-12(9-20-10-14)11-22(16)18(15)23/h1-6,12,14,20-21H,7,9-11H2/p+1/t12-,14+/m0/s1.

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

2-cyano-N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide has a molecular weight of 371.44 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[(1R,9S)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is sourced from PubChem (CID 11867203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).