2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid

C26H25Cl2F2N3O4S — CID 123718179

About 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid

2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 123718179) has the molecular formula C26H25Cl2F2N3O4S and a molecular weight of 584.47 g/mol. Its IUPAC name is 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 123718179
• Molecular Formula: C26H25Cl2F2N3O4S
• Molecular Weight: 584.47 g/mol
• Exact Mass: 583.09
• IUPAC Name: 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CN(Cc1c(F)cccc1Cl)c1ccc(-c2cc(C(=O)NCCS(=O)(=O)O)ccc2Cl)cc1N1CC(F)C1
• InChI: InChI=1S/C26H25Cl2F2N3O4S/c1-32(15-20-21(27)3-2-4-23(20)30)24-8-6-16(12-25(24)33-13-18(29)14-33)19-11-17(5-7-22(19)28)26(34)31-9-10-38(35,36)37/h2-8,11-12,18H,9-10,13-15H2,1H3,(H,31,34)(H,35,36,37)
• InChIKey: QPCOEDKMLVSMLC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid (CID 123718179) is 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid is CN(Cc1c(F)cccc1Cl)c1ccc(-c2cc(C(=O)NCCS(=O)(=O)O)ccc2Cl)cc1N1CC(F)C1.

What is the InChIKey of 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is QPCOEDKMLVSMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F2N3O4S/c1-32(15-20-21(27)3-2-4-23(20)30)24-8-6-16(12-25(24)33-13-18(29)14-33)19-11-17(5-7-22(19)28)26(34)31-9-10-38(35,36)37/h2-8,11-12,18H,9-10,13-15H2,1H3,(H,31,34)(H,35,36,37).

What are the key properties of 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 584.47 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-3-[4-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(3-fluoroazetidin-1-yl)phenyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 123718179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).