4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C27H35NO3S — CID 70898247

About 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 70898247) has the molecular formula C27H35NO3S and a molecular weight of 453.65 g/mol. Its IUPAC name is 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
• PubChem CID: 70898247
• Molecular Formula: C27H35NO3S
• Molecular Weight: 453.65 g/mol
• Exact Mass: 453.23
• IUPAC Name: 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
• SMILES: CCCCOc1ccc2c(c1)C13CCCCC1C(C2)N(S(=O)(=O)c1ccc(C)cc1)CC3
• InChI: InChI=1S/C27H35NO3S/c1-3-4-17-31-22-11-10-21-18-26-24-7-5-6-14-27(24,25(21)19-22)15-16-28(26)32(29,30)23-12-8-20(2)9-13-23/h8-13,19,24,26H,3-7,14-18H2,1-2H3
• InChIKey: CTDMZDMXUPTNKN-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?

The IUPAC name of 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 70898247) is 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

What is the SMILES notation for 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?

The canonical SMILES for 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is CCCCOc1ccc2c(c1)C13CCCCC1C(C2)N(S(=O)(=O)c1ccc(C)cc1)CC3.

What is the InChIKey of 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?

The InChIKey is CTDMZDMXUPTNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3S/c1-3-4-17-31-22-11-10-21-18-26-24-7-5-6-14-27(24,25(21)19-22)15-16-28(26)32(29,30)23-12-8-20(2)9-13-23/h8-13,19,24,26H,3-7,14-18H2,1-2H3.

What are the key properties of 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?

4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 453.65 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 70898247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).