N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide

C34H37N7O7S2 — CID 22889967

About N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide

N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 22889967) has the molecular formula C34H37N7O7S2 and a molecular weight of 719.85 g/mol. Its IUPAC name is N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide
• PubChem CID: 22889967
• Molecular Formula: C34H37N7O7S2
• Molecular Weight: 719.85 g/mol
• Exact Mass: 719.22
• IUPAC Name: N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide
• SMILES: CCCCCCCCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5c([N+](=O)[O-])cccc54)cc3)c2)cc1
• InChI: InChI=1S/C34H37N7O7S2/c1-2-3-4-5-6-7-10-25-15-21-29(22-16-25)49(45,46)39-28-11-8-12-30(23-28)50(47,48)38-27-19-17-26(18-20-27)36-37-34(42)40-32-13-9-14-33(41(43)44)31(32)24-35-40/h8-9,11-24,36,38-39H,2-7,10H2,1H3,(H,37,42)
• InChIKey: TVYYELZEFAAFRJ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 194.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.85
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide?

The IUPAC name of N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide (CID 22889967) is N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide.

What is the SMILES notation for N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide?

The canonical SMILES for N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide is CCCCCCCCc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5c([N+](=O)[O-])cccc54)cc3)c2)cc1.

What is the InChIKey of N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide?

The InChIKey is TVYYELZEFAAFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O7S2/c1-2-3-4-5-6-7-10-25-15-21-29(22-16-25)49(45,46)39-28-11-8-12-30(23-28)50(47,48)38-27-19-17-26(18-20-27)36-37-34(42)40-32-13-9-14-33(41(43)44)31(32)24-35-40/h8-9,11-24,36,38-39H,2-7,10H2,1H3,(H,37,42).

What are the key properties of N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide?

N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 719.85 g/mol, XLogP of 7.03, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-[(4-octylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 22889967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).