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

C21H25N3O5S — CID 78441676

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

N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (PubChem CID 78441676) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 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: N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
• PubChem CID: 78441676
• Molecular Formula: C21H25N3O5S
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.15
• IUPAC Name: 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)c3ccccc3)c(=O)n1C2
• InChI: InChI=1S/C21H25N3O5S/c1-29-10-9-20(25)23-12-15-11-16(14-23)19-8-7-18(21(26)24(19)13-15)22-30(27,28)17-5-3-2-4-6-17/h2-8,15-16,22H,9-14H2,1H3
• InChIKey: TZIUBBCMXQQBAF-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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 N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (CID 78441676) is 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 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 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)c3ccccc3)c(=O)n1C2.

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

The InChIKey is TZIUBBCMXQQBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-29-10-9-20(25)23-12-15-11-16(14-23)19-8-7-18(21(26)24(19)13-15)22-30(27,28)17-5-3-2-4-6-17/h2-8,15-16,22H,9-14H2,1H3.

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

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 431.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 78441676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).