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

C21H34N3O3S+ — CID 11867178

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

N-[(1R,9R)-11-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide (PubChem CID 11867178) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[(1R,9R)-11-(cyclohexylmethyl)-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-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide
• PubChem CID: 11867178
• Molecular Formula: C21H34N3O3S+
• Molecular Weight: 408.59 g/mol
• Exact Mass: 408.23
• IUPAC Name: N-[(1R,9R)-11-(cyclohexylmethyl)-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+](CC2CCCCC2)C1
• InChI: InChI=1S/C21H33N3O3S/c1-2-10-28(26,27)22-19-8-9-20-18-11-17(14-24(20)21(19)25)13-23(15-18)12-16-6-4-3-5-7-16/h8-9,16-18,22H,2-7,10-15H2,1H3/p+1/t17-,18+/m0/s1
• InChIKey: YASRKMZXCKHYBM-ZWKOTPCHSA-O
• XLogP: 1.58
• TPSA: 72.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.59
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-(cyclohexylmethyl)-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-(cyclohexylmethyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide (CID 11867178) is N-[(1R,9R)-11-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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+](CC2CCCCC2)C1.

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

The InChIKey is YASRKMZXCKHYBM-ZWKOTPCHSA-O. The full InChI is InChI=1S/C21H33N3O3S/c1-2-10-28(26,27)22-19-8-9-20-18-11-17(14-24(20)21(19)25)13-23(15-18)12-16-6-4-3-5-7-16/h8-9,16-18,22H,2-7,10-15H2,1H3/p+1/t17-,18+/m0/s1.

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

N-[(1R,9R)-11-(cyclohexylmethyl)-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 408.59 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R)-11-(cyclohexylmethyl)-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 11867178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).