1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide

C46H36N14O14S4 — CID 22889992

About 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide

1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide (PubChem CID 22889992) has the molecular formula C46H36N14O14S4 and a molecular weight of 1137.15 g/mol. Its IUPAC name is 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide
• PubChem CID: 22889992
• Molecular Formula: C46H36N14O14S4
• Molecular Weight: 1137.15 g/mol
• Exact Mass: 1136.14
• IUPAC Name: 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide
• SMILES: O=C(NNc1ccc(NS(=O)(=O)c2cccc(NS(=O)(=O)c3cccc(S(=O)(=O)Nc4cccc(S(=O)(=O)Nc5ccc(NNC(=O)n6ncc7c([N+](=O)[O-])cccc76)cc5)c4)c3)c2)cc1)n1ncc2c([N+](=O)[O-])cccc21
• InChI: InChI=1S/C46H36N14O14S4/c61-45(57-41-12-4-14-43(59(63)64)39(41)27-47-57)51-49-29-16-20-31(21-17-29)53-75(67,68)35-8-1-6-33(24-35)55-77(71,72)37-10-3-11-38(26-37)78(73,74)56-34-7-2-9-36(25-34)76(69,70)54-32-22-18-30(19-23-32)50-52-46(62)58-42-13-5-15-44(60(65)66)40(42)28-48-58/h1-28,49-50,53-56H,(H,51,61)(H,52,62)
• InChIKey: PEKBOBMNHSCOLM-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 388.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1137.15
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide?

The IUPAC name of 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide (CID 22889992) is 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide.

What is the SMILES notation for 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide?

The canonical SMILES for 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide is O=C(NNc1ccc(NS(=O)(=O)c2cccc(NS(=O)(=O)c3cccc(S(=O)(=O)Nc4cccc(S(=O)(=O)Nc5ccc(NNC(=O)n6ncc7c([N+](=O)[O-])cccc76)cc5)c4)c3)c2)cc1)n1ncc2c([N+](=O)[O-])cccc21.

What is the InChIKey of 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide?

The InChIKey is PEKBOBMNHSCOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N14O14S4/c61-45(57-41-12-4-14-43(59(63)64)39(41)27-47-57)51-49-29-16-20-31(21-17-29)53-75(67,68)35-8-1-6-33(24-35)55-77(71,72)37-10-3-11-38(26-37)78(73,74)56-34-7-2-9-36(25-34)76(69,70)54-32-22-18-30(19-23-32)50-52-46(62)58-42-13-5-15-44(60(65)66)40(42)28-48-58/h1-28,49-50,53-56H,(H,51,61)(H,52,62).

What are the key properties of 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide?

1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide has a molecular weight of 1137.15 g/mol, XLogP of 6.58, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 22889992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).