2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide

C31H35FN4O6S — CID 163866032

About 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide

2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide (PubChem CID 163866032) has the molecular formula C31H35FN4O6S and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide.

Molecular Properties

• Compound Name: 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide
• PubChem CID: 163866032
• Molecular Formula: C31H35FN4O6S
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.23
• IUPAC Name: 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide
• SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4[NH+](C)[O-])cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C31H35FN4O6S/c1-35(37)26-9-4-5-10-31(26)43(38,39)34-22-11-12-28(24(32)19-22)42-27-13-14-33-25-21-30(29(40-2)20-23(25)27)41-18-8-17-36-15-6-3-7-16-36/h4-5,9-14,19-21,34-35H,3,6-8,15-18H2,1-2H3
• InChIKey: PGRQVRLRWWCLCM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide?

The IUPAC name of 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide (CID 163866032) is 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide.

What is the SMILES notation for 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide?

The canonical SMILES for 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4[NH+](C)[O-])cc3F)ccnc2cc1OCCCN1CCCCC1.

What is the InChIKey of 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide?

The InChIKey is PGRQVRLRWWCLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O6S/c1-35(37)26-9-4-5-10-31(26)43(38,39)34-22-11-12-28(24(32)19-22)42-27-13-14-33-25-21-30(29(40-2)20-23(25)27)41-18-8-17-36-15-6-3-7-16-36/h4-5,9-14,19-21,34-35H,3,6-8,15-18H2,1-2H3.

What are the key properties of 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide?

2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide has a molecular weight of 610.71 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide is sourced from PubChem (CID 163866032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).