2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid

C28H24N6O8S2 — CID 23565965

About 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid

2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid (PubChem CID 23565965) has the molecular formula C28H24N6O8S2 and a molecular weight of 636.67 g/mol. Its IUPAC name is 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid
• PubChem CID: 23565965
• Molecular Formula: C28H24N6O8S2
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.11
• IUPAC Name: 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid
• SMILES: O=C(NNc1ccc(NS(=O)(=O)c2cccc(-c3ccc(CCS(=O)(=O)O)cc3)c2)cc1)n1ncc2c([N+](=O)[O-])cccc21
• InChI: InChI=1S/C28H24N6O8S2/c35-28(33-26-5-2-6-27(34(36)37)25(26)18-29-33)31-30-22-11-13-23(14-12-22)32-44(41,42)24-4-1-3-21(17-24)20-9-7-19(8-10-20)15-16-43(38,39)40/h1-14,17-18,30,32H,15-16H2,(H,31,35)(H,38,39,40)
• InChIKey: QTPGQCIAYRUUQK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 202.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid?

The IUPAC name of 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid (CID 23565965) is 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid.

What is the SMILES notation for 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid?

The canonical SMILES for 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid is O=C(NNc1ccc(NS(=O)(=O)c2cccc(-c3ccc(CCS(=O)(=O)O)cc3)c2)cc1)n1ncc2c([N+](=O)[O-])cccc21.

What is the InChIKey of 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid?

The InChIKey is QTPGQCIAYRUUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O8S2/c35-28(33-26-5-2-6-27(34(36)37)25(26)18-29-33)31-30-22-11-13-23(14-12-22)32-44(41,42)24-4-1-3-21(17-24)20-9-7-19(8-10-20)15-16-43(38,39)40/h1-14,17-18,30,32H,15-16H2,(H,31,35)(H,38,39,40).

What are the key properties of 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid?

2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid has a molecular weight of 636.67 g/mol, XLogP of 4.43, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]ethanesulfonic acid is sourced from PubChem (CID 23565965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).