[[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate

C22H19ClF4N4O4S2 — CID 134585223

About [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate

[[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 134585223) has the molecular formula C22H19ClF4N4O4S2 and a molecular weight of 579.00 g/mol. Its IUPAC name is [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 134585223
• Molecular Formula: C22H19ClF4N4O4S2
• Molecular Weight: 579.00 g/mol
• Exact Mass: 578.05
• IUPAC Name: [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate
• SMILES: O=C(ON(c1nccs1)S(=O)(=O)c1cc(Cl)c(NCc2ccccc2CN2CCC2)cc1F)C(F)(F)F
• InChI: InChI=1S/C22H19ClF4N4O4S2/c23-16-10-19(37(33,34)31(21-28-6-9-36-21)35-20(32)22(25,26)27)17(24)11-18(16)29-12-14-4-1-2-5-15(14)13-30-7-3-8-30/h1-2,4-6,9-11,29H,3,7-8,12-13H2
• InChIKey: QFHRBIADQSHCOY-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.00
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate (CID 134585223) is [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate is O=C(ON(c1nccs1)S(=O)(=O)c1cc(Cl)c(NCc2ccccc2CN2CCC2)cc1F)C(F)(F)F.

What is the InChIKey of [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?

The InChIKey is QFHRBIADQSHCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N4O4S2/c23-16-10-19(37(33,34)31(21-28-6-9-36-21)35-20(32)22(25,26)27)17(24)11-18(16)29-12-14-4-1-2-5-15(14)13-30-7-3-8-30/h1-2,4-6,9-11,29H,3,7-8,12-13H2.

What are the key properties of [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate?

[[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 579.00 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-2-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134585223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).