N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide

C28H22N8O7S2 — CID 23566023

About N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide

N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide (PubChem CID 23566023) has the molecular formula C28H22N8O7S2 and a molecular weight of 646.67 g/mol. Its IUPAC name is N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide
• PubChem CID: 23566023
• Molecular Formula: C28H22N8O7S2
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.11
• IUPAC Name: N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide
• SMILES: Cc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5cc(C#N)c([N+](=O)[O-])cc54)cc3)c2)c1
• InChI: InChI=1S/C28H22N8O7S2/c1-18-4-2-6-24(12-18)44(40,41)34-23-5-3-7-25(14-23)45(42,43)33-22-10-8-21(9-11-22)31-32-28(37)35-26-15-27(36(38)39)19(16-29)13-20(26)17-30-35/h2-15,17,31,33-34H,1H3,(H,32,37)
• InChIKey: AQVKOCZAXIHCRB-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 218.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide?

The IUPAC name of N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide (CID 23566023) is N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide?

The canonical SMILES for N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5cc(C#N)c([N+](=O)[O-])cc54)cc3)c2)c1.

What is the InChIKey of N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide?

The InChIKey is AQVKOCZAXIHCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O7S2/c1-18-4-2-6-24(12-18)44(40,41)34-23-5-3-7-25(14-23)45(42,43)33-22-10-8-21(9-11-22)31-32-28(37)35-26-15-27(36(38)39)19(16-29)13-20(26)17-30-35/h2-15,17,31,33-34H,1H3,(H,32,37).

What are the key properties of N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide?

N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide has a molecular weight of 646.67 g/mol, XLogP of 4.31, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[2-(5-cyano-6-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 23566023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).