4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C31H30F4N4O4S — CID 134586533

About 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134586533) has the molecular formula C31H30F4N4O4S and a molecular weight of 630.66 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• PubChem CID: 134586533
• Molecular Formula: C31H30F4N4O4S
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.19
• IUPAC Name: 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2c(F)cc(NCc3c(F)cccc3CN3CCC3)cc2F)c(OC)c1
• InChI: InChI=1S/C31H30F4N4O4S/c1-42-23-11-10-21(28(16-23)43-2)19-39(30-9-4-8-29(35)37-30)44(40,41)31-26(33)14-22(15-27(31)34)36-17-24-20(6-3-7-25(24)32)18-38-12-5-13-38/h3-4,6-11,14-16,36H,5,12-13,17-19H2,1-2H3
• InChIKey: JJAMWNYCFYTBFA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134586533) is 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2c(F)cc(NCc3c(F)cccc3CN3CCC3)cc2F)c(OC)c1.

What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The InChIKey is JJAMWNYCFYTBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O4S/c1-42-23-11-10-21(28(16-23)43-2)19-39(30-9-4-8-29(35)37-30)44(40,41)31-26(33)14-22(15-27(31)34)36-17-24-20(6-3-7-25(24)32)18-38-12-5-13-38/h3-4,6-11,14-16,36H,5,12-13,17-19H2,1-2H3.

What are the key properties of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 630.66 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134586533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).