4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide

C22H27N3O6S — CID 78441677

About 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide

4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (PubChem CID 78441677) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
• PubChem CID: 78441677
• Molecular Formula: C22H27N3O6S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.16
• IUPAC Name: 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
• SMILES: COCCC(=O)N1CC2CC(C1)c1ccc(NS(=O)(=O)c3ccc(OC)cc3)c(=O)n1C2
• InChI: InChI=1S/C22H27N3O6S/c1-30-10-9-21(26)24-12-15-11-16(14-24)20-8-7-19(22(27)25(20)13-15)23-32(28,29)18-5-3-17(31-2)4-6-18/h3-8,15-16,23H,9-14H2,1-2H3
• InChIKey: HLSAYMVYKHRNNF-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

The IUPAC name of 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (CID 78441677) is 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.

What is the SMILES notation for 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

The canonical SMILES for 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is COCCC(=O)N1CC2CC(C1)c1ccc(NS(=O)(=O)c3ccc(OC)cc3)c(=O)n1C2.

What is the InChIKey of 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

The InChIKey is HLSAYMVYKHRNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-30-10-9-21(26)24-12-15-11-16(14-24)20-8-7-19(22(27)25(20)13-15)23-32(28,29)18-5-3-17(31-2)4-6-18/h3-8,15-16,23H,9-14H2,1-2H3.

What are the key properties of 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?

4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide has a molecular weight of 461.54 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is sourced from PubChem (CID 78441677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).