(4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium

C31H35F2N4O5S+ — CID 143878401

About (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium

(4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium (PubChem CID 143878401) has the molecular formula C31H35F2N4O5S+ and a molecular weight of 613.71 g/mol. Its IUPAC name is (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium.

Molecular Properties

• Compound Name: (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium
• PubChem CID: 143878401
• Molecular Formula: C31H35F2N4O5S+
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.23
• IUPAC Name: (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium
• SMILES: COc1cc2c(Oc3ccc([NH2+]S(=O)(=O)c4ccc(N)cc4F)cc3F)ccnc2cc1OCCCN1CCCC(C)C1
• InChI: InChI=1S/C31H34F2N4O5S/c1-20-5-3-12-37(19-20)13-4-14-41-30-18-26-23(17-29(30)40-2)27(10-11-35-26)42-28-8-7-22(16-24(28)32)36-43(38,39)31-9-6-21(34)15-25(31)33/h6-11,15-18,20,36H,3-5,12-14,19,34H2,1-2H3/p+1
• InChIKey: MYKFJKBTCSYHEO-UHFFFAOYSA-O
• XLogP: 4.98
• TPSA: 120.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.98
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium?

The IUPAC name of (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium (CID 143878401) is (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium.

What is the SMILES notation for (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium?

The canonical SMILES for (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium is COc1cc2c(Oc3ccc([NH2+]S(=O)(=O)c4ccc(N)cc4F)cc3F)ccnc2cc1OCCCN1CCCC(C)C1.

What is the InChIKey of (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium?

The InChIKey is MYKFJKBTCSYHEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34F2N4O5S/c1-20-5-3-12-37(19-20)13-4-14-41-30-18-26-23(17-29(30)40-2)27(10-11-35-26)42-28-8-7-22(16-24(28)32)36-43(38,39)31-9-6-21(34)15-25(31)33/h6-11,15-18,20,36H,3-5,12-14,19,34H2,1-2H3/p+1.

What are the key properties of (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium?

(4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium has a molecular weight of 613.71 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium is sourced from PubChem (CID 143878401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).