4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide

C28H26N2O6S — CID 23829125

About 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide

4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide (PubChem CID 23829125) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
• PubChem CID: 23829125
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc3oc4c(c3c2)CCCC4)cc1C
• InChI: InChI=1S/C28H26N2O6S/c1-17-14-19(3)27(15-18(17)2)37(34,35)29(28(31)20-8-10-21(11-9-20)30(32)33)22-12-13-26-24(16-22)23-6-4-5-7-25(23)36-26/h8-16H,4-7H2,1-3H3
• InChIKey: POSRLOOCPAJPAX-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 110.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide?

The IUPAC name of 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide (CID 23829125) is 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide.

What is the SMILES notation for 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide?

The canonical SMILES for 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide is Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc3oc4c(c3c2)CCCC4)cc1C.

What is the InChIKey of 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide?

The InChIKey is POSRLOOCPAJPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-17-14-19(3)27(15-18(17)2)37(34,35)29(28(31)20-8-10-21(11-9-20)30(32)33)22-12-13-26-24(16-22)23-6-4-5-7-25(23)36-26/h8-16H,4-7H2,1-3H3.

What are the key properties of 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide?

4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide has a molecular weight of 518.59 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide is sourced from PubChem (CID 23829125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).