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

C21H18ClF3N4O4S2 — CID 134585926

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

[[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate (PubChem CID 134585926) has the molecular formula C21H18ClF3N4O4S2 and a molecular weight of 546.98 g/mol. Its IUPAC name is [[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate.

Molecular Properties

• Compound Name: [[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
• PubChem CID: 134585926
• Molecular Formula: C21H18ClF3N4O4S2
• Molecular Weight: 546.98 g/mol
• Exact Mass: 546.04
• IUPAC Name: [[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
• SMILES: O=CON(c1cscn1)S(=O)(=O)c1cc(Cl)c(NCc2cc(F)c(F)cc2CN2CCC2)cc1F
• InChI: InChI=1S/C21H18ClF3N4O4S2/c22-15-6-20(35(31,32)29(33-12-30)21-10-34-11-27-21)18(25)7-19(15)26-8-13-4-16(23)17(24)5-14(13)9-28-2-1-3-28/h4-7,10-12,26H,1-3,8-9H2
• InChIKey: FJHTYMKTPRGMGT-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.98
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate (CID 134585926) is [[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate.

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

The canonical SMILES for [[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate is O=CON(c1cscn1)S(=O)(=O)c1cc(Cl)c(NCc2cc(F)c(F)cc2CN2CCC2)cc1F.

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

The InChIKey is FJHTYMKTPRGMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O4S2/c22-15-6-20(35(31,32)29(33-12-30)21-10-34-11-27-21)18(25)7-19(15)26-8-13-4-16(23)17(24)5-14(13)9-28-2-1-3-28/h4-7,10-12,26H,1-3,8-9H2.

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

[[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate has a molecular weight of 546.98 g/mol, XLogP of 4.31, 10 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)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate is sourced from PubChem (CID 134585926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).