2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide

C32H35F2N3O6S — CID 67074639

About 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide

2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 67074639) has the molecular formula C32H35F2N3O6S and a molecular weight of 627.71 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
• PubChem CID: 67074639
• Molecular Formula: C32H35F2N3O6S
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.22
• IUPAC Name: 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
• SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3OC)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C32H35F2N3O6S/c1-21-10-14-37(15-11-21)13-4-16-42-31-20-26-24(19-30(31)41-3)27(9-12-35-26)43-28-8-6-23(18-29(28)40-2)36-44(38,39)32-17-22(33)5-7-25(32)34/h5-9,12,17-21,36H,4,10-11,13-16H2,1-3H3
• InChIKey: SPROSVNMIYXEBW-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?

The IUPAC name of 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 67074639) is 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

What is the SMILES notation for 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?

The canonical SMILES for 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3OC)ccnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?

The InChIKey is SPROSVNMIYXEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O6S/c1-21-10-14-37(15-11-21)13-4-16-42-31-20-26-24(19-30(31)41-3)27(9-12-35-26)43-28-8-6-23(18-29(28)40-2)36-44(38,39)32-17-22(33)5-7-25(32)34/h5-9,12,17-21,36H,4,10-11,13-16H2,1-3H3.

What are the key properties of 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?

2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 627.71 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 67074639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).