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

C21H25N3O5S — CID 73133501

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

N-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide (PubChem CID 73133501) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide.

Molecular Properties

• Compound Name: N-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide
• PubChem CID: 73133501
• Molecular Formula: C21H25N3O5S
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.15
• IUPAC Name: N-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide
• SMILES: COCCC(=O)Nc1ccc2n(c1=O)CC1CC2CN(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C21H25N3O5S/c1-29-10-9-20(25)22-18-7-8-19-16-11-15(13-24(19)21(18)26)12-23(14-16)30(27,28)17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3,(H,22,25)
• InChIKey: HIKDZGXHICHWGO-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-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide?

The IUPAC name of N-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide (CID 73133501) is N-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide.

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

The canonical SMILES for N-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide is COCCC(=O)Nc1ccc2n(c1=O)CC1CC2CN(S(=O)(=O)c2ccccc2)C1.

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

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

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

N-[11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide 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-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-methoxypropanamide is sourced from PubChem (CID 73133501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).