2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide

C24H28N2O5S — CID 40893831

About 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide

2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide (PubChem CID 40893831) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide
• PubChem CID: 40893831
• Molecular Formula: C24H28N2O5S
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.17
• IUPAC Name: 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide
• SMILES: CCC(C)(C)[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3c2C1
• InChI: InChI=1S/C24H28N2O5S/c1-5-24(3,4)16-7-10-21-19(12-16)20-13-17(8-11-22(20)31-21)25-32(29,30)23-14-18(26(27)28)9-6-15(23)2/h6,8-9,11,13-14,16,25H,5,7,10,12H2,1-4H3/t16-/m1/s1
• InChIKey: OUFKNHCIQLVDCO-MRXNPFEDSA-N
• XLogP: 5.99
• TPSA: 102.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide?

The IUPAC name of 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide (CID 40893831) is 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide.

What is the SMILES notation for 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide?

The canonical SMILES for 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide is CCC(C)(C)[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3c2C1.

What is the InChIKey of 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide?

The InChIKey is OUFKNHCIQLVDCO-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-5-24(3,4)16-7-10-21-19(12-16)20-13-17(8-11-22(20)31-21)25-32(29,30)23-14-18(26(27)28)9-6-15(23)2/h6,8-9,11,13-14,16,25H,5,7,10,12H2,1-4H3/t16-/m1/s1.

What are the key properties of 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide?

2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide has a molecular weight of 456.56 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(8R)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 40893831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).