2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide

C30H30F3N3O6S — CID 52914195

About 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide

2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 52914195) has the molecular formula C30H30F3N3O6S and a molecular weight of 617.65 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
• PubChem CID: 52914195
• Molecular Formula: C30H30F3N3O6S
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.18
• IUPAC Name: 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
• SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCCN1CCOCC1
• InChI: InChI=1S/C30H30F3N3O6S/c1-39-28-18-22-25(19-29(28)41-13-3-2-10-36-11-14-40-15-12-36)34-9-8-26(22)42-27-7-5-21(17-24(27)33)35-43(37,38)30-16-20(31)4-6-23(30)32/h4-9,16-19,35H,2-3,10-15H2,1H3
• InChIKey: XXGUSDVYOOIMMY-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	5.74
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-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide?

The IUPAC name of 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 52914195) is 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide.

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

The canonical SMILES for 2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCCN1CCOCC1.

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

The InChIKey is XXGUSDVYOOIMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O6S/c1-39-28-18-22-25(19-29(28)41-13-3-2-10-36-11-14-40-15-12-36)34-9-8-26(22)42-27-7-5-21(17-24(27)33)35-43(37,38)30-16-20(31)4-6-23(30)32/h4-9,16-19,35H,2-3,10-15H2,1H3.

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

2,5-difluoro-N-[3-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 617.65 g/mol, XLogP of 5.74, 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-fluoro-4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 52914195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).