3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C27H31FN6O3S — CID 172616161

About 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 172616161) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• PubChem CID: 172616161
• Molecular Formula: C27H31FN6O3S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.22
• IUPAC Name: 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• SMILES: O=C(NCCCc1cn[nH]c1)c1ccc(S(=O)(=O)NCCN2CCNCC2)c(C#Cc2ccc(F)cc2)c1
• InChI: InChI=1S/C27H31FN6O3S/c28-25-8-4-21(5-9-25)3-6-23-18-24(27(35)30-11-1-2-22-19-31-32-20-22)7-10-26(23)38(36,37)33-14-17-34-15-12-29-13-16-34/h4-5,7-10,18-20,29,33H,1-2,11-17H2,(H,30,35)(H,31,32)
• InChIKey: BXHZHJKJRWSJOZ-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 119.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 172616161) is 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is O=C(NCCCc1cn[nH]c1)c1ccc(S(=O)(=O)NCCN2CCNCC2)c(C#Cc2ccc(F)cc2)c1.

What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The InChIKey is BXHZHJKJRWSJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c28-25-8-4-21(5-9-25)3-6-23-18-24(27(35)30-11-1-2-22-19-31-32-20-22)7-10-26(23)38(36,37)33-14-17-34-15-12-29-13-16-34/h4-5,7-10,18-20,29,33H,1-2,11-17H2,(H,30,35)(H,31,32).

What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 538.65 g/mol, XLogP of 1.49, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 172616161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).