N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide

C29H33N3O5S — CID 6568016

About N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide

N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide (PubChem CID 6568016) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide
• PubChem CID: 6568016
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide
• SMILES: CCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1
• InChI: InChI=1S/C29H33N3O5S/c1-2-3-4-16-37-25-12-8-22(9-13-25)29(34)30-24-10-14-26(15-11-24)38(35,36)31-18-21-17-23(20-31)27-6-5-7-28(33)32(27)19-21/h5-15,21,23H,2-4,16-20H2,1H3,(H,30,34)/t21-,23+/m1/s1
• InChIKey: VMDPJYMROPBMFI-GGAORHGYSA-N
• XLogP: 4.48
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide?

The IUPAC name of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide (CID 6568016) is N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide.

What is the SMILES notation for N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide?

The canonical SMILES for N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1.

What is the InChIKey of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide?

The InChIKey is VMDPJYMROPBMFI-GGAORHGYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-2-3-4-16-37-25-12-8-22(9-13-25)29(34)30-24-10-14-26(15-11-24)38(35,36)31-18-21-17-23(20-31)27-6-5-7-28(33)32(27)19-21/h5-15,21,23H,2-4,16-20H2,1H3,(H,30,34)/t21-,23+/m1/s1.

What are the key properties of N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide?

N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide has a molecular weight of 535.67 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]-4-pentoxybenzamide is sourced from PubChem (CID 6568016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).