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

C30H35N3O5S — CID 163074785

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

4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide (PubChem CID 163074785) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is 4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
• PubChem CID: 163074785
• Molecular Formula: C30H35N3O5S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.23
• IUPAC Name: 4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
• SMILES: CCCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)cc1
• InChI: InChI=1S/C30H35N3O5S/c1-2-3-4-5-17-38-26-13-9-23(10-14-26)30(35)31-25-11-15-27(16-12-25)39(36,37)32-19-22-18-24(21-32)28-7-6-8-29(34)33(28)20-22/h6-16,22,24H,2-5,17-21H2,1H3,(H,31,35)/t22-,24-/m1/s1
• InChIKey: JCIDDKPFFUWEPV-ISKFKSNPSA-N
• XLogP: 4.87
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	4.87
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 4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide?

The IUPAC name of 4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide (CID 163074785) is 4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide.

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

The canonical SMILES for 4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide is CCCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2)cc1.

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

The InChIKey is JCIDDKPFFUWEPV-ISKFKSNPSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-2-3-4-5-17-38-26-13-9-23(10-14-26)30(35)31-25-11-15-27(16-12-25)39(36,37)32-19-22-18-24(21-32)28-7-6-8-29(34)33(28)20-22/h6-16,22,24H,2-5,17-21H2,1H3,(H,31,35)/t22-,24-/m1/s1.

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

4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide has a molecular weight of 549.69 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hexoxy-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide is sourced from PubChem (CID 163074785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).