4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C22H19ClF4N4O2S — CID 134585581

About 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134585581) has the molecular formula C22H19ClF4N4O2S and a molecular weight of 514.93 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• PubChem CID: 134585581
• Molecular Formula: C22H19ClF4N4O2S
• Molecular Weight: 514.93 g/mol
• Exact Mass: 514.09
• IUPAC Name: 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2c(F)ccc(F)c2CN2CCC2)cc1F
• InChI: InChI=1S/C22H19ClF4N4O2S/c23-15-9-20(34(32,33)30-22-4-1-3-21(27)29-22)18(26)10-19(15)28-11-13-14(12-31-7-2-8-31)17(25)6-5-16(13)24/h1,3-6,9-10,28H,2,7-8,11-12H2,(H,29,30)
• InChIKey: JWYKRJXUIXXNJL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.93
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134585581) is 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2c(F)ccc(F)c2CN2CCC2)cc1F.

What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The InChIKey is JWYKRJXUIXXNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N4O2S/c23-15-9-20(34(32,33)30-22-4-1-3-21(27)29-22)18(26)10-19(15)28-11-13-14(12-31-7-2-8-31)17(25)6-5-16(13)24/h1,3-6,9-10,28H,2,7-8,11-12H2,(H,29,30).

What are the key properties of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 514.93 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134585581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).