4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide

C29H28BrFN6O4S — CID 87484441

About 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide

4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide (PubChem CID 87484441) has the molecular formula C29H28BrFN6O4S and a molecular weight of 655.55 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
• PubChem CID: 87484441
• Molecular Formula: C29H28BrFN6O4S
• Molecular Weight: 655.55 g/mol
• Exact Mass: 654.11
• IUPAC Name: 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
• SMILES: O=C(NCCN1CCN(c2ncccn2)CC1)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2)c2cccc(F)c2)cc1
• InChI: InChI=1S/C29H28BrFN6O4S/c30-23-7-9-26(10-8-23)41-37(25-4-1-3-24(31)21-25)42(39,40)27-11-5-22(6-12-27)28(38)32-15-16-35-17-19-36(20-18-35)29-33-13-2-14-34-29/h1-14,21H,15-20H2,(H,32,38)
• InChIKey: WEPGFLLBMLKKBN-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?

The IUPAC name of 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide (CID 87484441) is 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide.

What is the SMILES notation for 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?

The canonical SMILES for 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide is O=C(NCCN1CCN(c2ncccn2)CC1)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2)c2cccc(F)c2)cc1.

What is the InChIKey of 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?

The InChIKey is WEPGFLLBMLKKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrFN6O4S/c30-23-7-9-26(10-8-23)41-37(25-4-1-3-24(31)21-25)42(39,40)27-11-5-22(6-12-27)28(38)32-15-16-35-17-19-36(20-18-35)29-33-13-2-14-34-29/h1-14,21H,15-20H2,(H,32,38).

What are the key properties of 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide?

4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 655.55 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 87484441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).