1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea

C33H26N12O8S2 — CID 22889829

About 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea

1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea (PubChem CID 22889829) has the molecular formula C33H26N12O8S2 and a molecular weight of 782.78 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea
• PubChem CID: 22889829
• Molecular Formula: C33H26N12O8S2
• Molecular Weight: 782.78 g/mol
• Exact Mass: 782.14
• IUPAC Name: 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea
• SMILES: O=C(Nc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5c([N+](=O)[O-])cccc54)cc3)c2)c1)Nc1ccc2n[nH]nc2c1
• InChI: InChI=1S/C33H26N12O8S2/c46-32(36-23-14-15-28-29(18-23)39-43-38-28)35-22-4-1-6-25(16-22)55(52,53)42-24-5-2-7-26(17-24)54(50,51)41-21-12-10-20(11-13-21)37-40-33(47)44-30-8-3-9-31(45(48)49)27(30)19-34-44/h1-19,37,41-42H,(H,40,47)(H2,35,36,46)(H,38,39,43)
• InChIKey: KKCZQNXXNMOFFD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 277.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	782.78
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea?

The IUPAC name of 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea (CID 22889829) is 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea.

What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea?

The canonical SMILES for 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea is O=C(Nc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(NNC(=O)n4ncc5c([N+](=O)[O-])cccc54)cc3)c2)c1)Nc1ccc2n[nH]nc2c1.

What is the InChIKey of 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea?

The InChIKey is KKCZQNXXNMOFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N12O8S2/c46-32(36-23-14-15-28-29(18-23)39-43-38-28)35-22-4-1-6-25(16-22)55(52,53)42-24-5-2-7-26(17-24)54(50,51)41-21-12-10-20(11-13-21)37-40-33(47)44-30-8-3-9-31(45(48)49)27(30)19-34-44/h1-19,37,41-42H,(H,40,47)(H2,35,36,46)(H,38,39,43).

What are the key properties of 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea?

1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea has a molecular weight of 782.78 g/mol, XLogP of 5.05, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea is sourced from PubChem (CID 22889829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).