N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide

C23H20ClN7O6S2 — CID 23387050

About N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide

N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide (PubChem CID 23387050) has the molecular formula C23H20ClN7O6S2 and a molecular weight of 590.04 g/mol. Its IUPAC name is N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide
• PubChem CID: 23387050
• Molecular Formula: C23H20ClN7O6S2
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.06
• IUPAC Name: N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide
• SMILES: CSCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cc(Cl)cc43)cc2)c1
• InChI: InChI=1S/C23H20ClN7O6S2/c1-38-13-22(32)26-17-3-2-4-18(11-17)39(36,37)29-16-7-5-15(6-8-16)27-28-23(33)30-20-9-14(24)10-21(31(34)35)19(20)12-25-30/h2-12,27,29H,13H2,1H3,(H,26,32)(H,28,33)
• InChIKey: QKUBLWJBMSPLHU-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.04
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide?

The IUPAC name of N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide (CID 23387050) is N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide.

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

The canonical SMILES for N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide is CSCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cc(Cl)cc43)cc2)c1.

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

The InChIKey is QKUBLWJBMSPLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O6S2/c1-38-13-22(32)26-17-3-2-4-18(11-17)39(36,37)29-16-7-5-15(6-8-16)27-28-23(33)30-20-9-14(24)10-21(31(34)35)19(20)12-25-30/h2-12,27,29H,13H2,1H3,(H,26,32)(H,28,33).

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

N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide has a molecular weight of 590.04 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[2-(6-chloro-4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 23387050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).