4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide

C31H31BrFN5O4S — CID 87486343

About 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide

4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 87486343) has the molecular formula C31H31BrFN5O4S and a molecular weight of 668.59 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 87486343
• Molecular Formula: C31H31BrFN5O4S
• Molecular Weight: 668.59 g/mol
• Exact Mass: 667.13
• IUPAC Name: 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide
• SMILES: Cc1cccc(N2CCN(CCNC(=O)c3ccc(S(=O)(=O)N(Oc4ccc(Br)cc4)c4cccc(F)c4)cc3)CC2)n1
• InChI: InChI=1S/C31H31BrFN5O4S/c1-23-4-2-7-30(35-23)37-20-18-36(19-21-37)17-16-34-31(39)24-8-14-29(15-9-24)43(40,41)38(27-6-3-5-26(33)22-27)42-28-12-10-25(32)11-13-28/h2-15,22H,16-21H2,1H3,(H,34,39)
• InChIKey: CQJDHAXBPIBPAO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide (CID 87486343) is 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide is Cc1cccc(N2CCN(CCNC(=O)c3ccc(S(=O)(=O)N(Oc4ccc(Br)cc4)c4cccc(F)c4)cc3)CC2)n1.

What is the InChIKey of 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is CQJDHAXBPIBPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrFN5O4S/c1-23-4-2-7-30(35-23)37-20-18-36(19-21-37)17-16-34-31(39)24-8-14-29(15-9-24)43(40,41)38(27-6-3-5-26(33)22-27)42-28-12-10-25(32)11-13-28/h2-15,22H,16-21H2,1H3,(H,34,39).

What are the key properties of 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide?

4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 668.59 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 87486343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).