N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide

C29H32N8O9S2 — CID 59916328

About N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide

N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide (PubChem CID 59916328) has the molecular formula C29H32N8O9S2 and a molecular weight of 700.76 g/mol. Its IUPAC name is N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide
• PubChem CID: 59916328
• Molecular Formula: C29H32N8O9S2
• Molecular Weight: 700.76 g/mol
• Exact Mass: 700.17
• IUPAC Name: N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide
• SMILES: O=C(CN1CCC(CCSOOO)CC1)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cccc43)cc2)c1
• InChI: InChI=1S/C29H32N8O9S2/c38-28(19-35-14-11-20(12-15-35)13-16-47-46-45-42)31-23-3-1-4-24(17-23)48(43,44)34-22-9-7-21(8-10-22)32-33-29(39)36-26-5-2-6-27(37(40)41)25(26)18-30-36/h1-10,17-18,20,32,34,42H,11-16,19H2,(H,31,38)(H,33,39)
• InChIKey: MARUMINNAQVHRI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 219.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.76
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide?

The IUPAC name of N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide (CID 59916328) is N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide.

What is the SMILES notation for N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide?

The canonical SMILES for N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide is O=C(CN1CCC(CCSOOO)CC1)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cccc43)cc2)c1.

What is the InChIKey of N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide?

The InChIKey is MARUMINNAQVHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O9S2/c38-28(19-35-14-11-20(12-15-35)13-16-47-46-45-42)31-23-3-1-4-24(17-23)48(43,44)34-22-9-7-21(8-10-22)32-33-29(39)36-26-5-2-6-27(37(40)41)25(26)18-30-36/h1-10,17-18,20,32,34,42H,11-16,19H2,(H,31,38)(H,33,39).

What are the key properties of N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide?

N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide has a molecular weight of 700.76 g/mol, XLogP of 4.44, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-[4-[2-(trioxidanylsulfanyl)ethyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 59916328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).