N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide

C25H23FN6O5S — CID 66737660

About N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide

N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide (PubChem CID 66737660) has the molecular formula C25H23FN6O5S and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide
• PubChem CID: 66737660
• Molecular Formula: C25H23FN6O5S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C25H23FN6O5S/c1-30-9-11-31(12-10-30)17-5-7-20(23(14-17)32(34)35)25(33)27-24-21-15-19(6-8-22(21)28-29-24)38(36,37)18-4-2-3-16(26)13-18/h2-8,13-15H,9-12H2,1H3,(H2,27,28,29,33)
• InChIKey: YYSQGJNUONDYQZ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 141.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide?

The IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide (CID 66737660) is N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide.

What is the SMILES notation for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide?

The canonical SMILES for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c([N+](=O)[O-])c2)CC1.

What is the InChIKey of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide?

The InChIKey is YYSQGJNUONDYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O5S/c1-30-9-11-31(12-10-30)17-5-7-20(23(14-17)32(34)35)25(33)27-24-21-15-19(6-8-22(21)28-29-24)38(36,37)18-4-2-3-16(26)13-18/h2-8,13-15H,9-12H2,1H3,(H2,27,28,29,33).

What are the key properties of N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide?

N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide has a molecular weight of 538.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide is sourced from PubChem (CID 66737660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).