2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide

C28H31N7O7S2 — CID 22889771

About 2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide

2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide (PubChem CID 22889771) has the molecular formula C28H31N7O7S2 and a molecular weight of 641.73 g/mol. Its IUPAC name is 2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide
• PubChem CID: 22889771
• Molecular Formula: C28H31N7O7S2
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.17
• IUPAC Name: 2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide
• SMILES: CCCCOCCSCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4cc([N+](=O)[O-])ccc43)cc2)c1
• InChI: InChI=1S/C28H31N7O7S2/c1-2-3-13-42-14-15-43-19-27(36)30-23-5-4-6-25(17-23)44(40,41)33-22-9-7-21(8-10-22)31-32-28(37)34-26-12-11-24(35(38)39)16-20(26)18-29-34/h4-12,16-18,31,33H,2-3,13-15,19H2,1H3,(H,30,36)(H,32,37)
• InChIKey: NMBVUWODJULKKV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 186.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide (CID 22889771) is 2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide.

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

The canonical SMILES for 2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide is CCCCOCCSCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4cc([N+](=O)[O-])ccc43)cc2)c1.

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

The InChIKey is NMBVUWODJULKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O7S2/c1-2-3-13-42-14-15-43-19-27(36)30-23-5-4-6-25(17-23)44(40,41)33-22-9-7-21(8-10-22)31-32-28(37)34-26-12-11-24(35(38)39)16-20(26)18-29-34/h4-12,16-18,31,33H,2-3,13-15,19H2,1H3,(H,30,36)(H,32,37).

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

2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide has a molecular weight of 641.73 g/mol, XLogP of 4.82, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-butoxyethylsulfanyl)-N-[3-[[4-[2-(5-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 22889771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).