8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H20N8O6S — CID 22291636

About 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291636) has the molecular formula C26H20N8O6S and a molecular weight of 572.56 g/mol. Its IUPAC name is 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• PubChem CID: 22291636
• Molecular Formula: C26H20N8O6S
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.12
• IUPAC Name: 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
• SMILES: CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cc(N=[N+]=[N-])ccc4[N+](=O)[O-])ccc2CC3)cc1
• InChI: InChI=1S/C26H20N8O6S/c1-41(39,40)18-8-6-17(7-9-18)33-24-19(23(31-33)25(27)35)10-3-14-2-4-15(12-20(14)24)29-26(36)21-13-16(30-32-28)5-11-22(21)34(37)38/h2,4-9,11-13H,3,10H2,1H3,(H2,27,35)(H,29,36)
• InChIKey: BJRXXEHKEMSWKA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 216.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291636) is 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is CS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cc(N=[N+]=[N-])ccc4[N+](=O)[O-])ccc2CC3)cc1.

What is the InChIKey of 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is BJRXXEHKEMSWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O6S/c1-41(39,40)18-8-6-17(7-9-18)33-24-19(23(31-33)25(27)35)10-3-14-2-4-15(12-20(14)24)29-26(36)21-13-16(30-32-28)5-11-22(21)34(37)38/h2,4-9,11-13H,3,10H2,1H3,(H2,27,35)(H,29,36).

What are the key properties of 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?

8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 572.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).