S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate

C23H27F2N2O6PS2 — CID 170341684

About S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate

S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate (PubChem CID 170341684) has the molecular formula C23H27F2N2O6PS2 and a molecular weight of 560.58 g/mol. Its IUPAC name is S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate.

Molecular Properties

• Compound Name: S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate
• PubChem CID: 170341684
• Molecular Formula: C23H27F2N2O6PS2
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.10
• IUPAC Name: S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate
• SMILES: CCOc1cc(NC(=O)C(C(=O)SC)C2CCC2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)P)c1
• InChI: InChI=1S/C23H27F2N2O6PS2/c1-3-32-18-13-15(26-21(28)20(22(29)35-2)14-6-4-7-14)10-11-19(18)36(30,31)27-16-8-5-9-17(12-16)33-23(24,25)34/h5,8-14,20,27H,3-4,6-7,34H2,1-2H3,(H,26,28)
• InChIKey: ZTCBECXCFOFHRO-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate?

The IUPAC name of S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate (CID 170341684) is S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate.

What is the SMILES notation for S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate?

The canonical SMILES for S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate is CCOc1cc(NC(=O)C(C(=O)SC)C2CCC2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)P)c1.

What is the InChIKey of S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate?

The InChIKey is ZTCBECXCFOFHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N2O6PS2/c1-3-32-18-13-15(26-21(28)20(22(29)35-2)14-6-4-7-14)10-11-19(18)36(30,31)27-16-8-5-9-17(12-16)33-23(24,25)34/h5,8-14,20,27H,3-4,6-7,34H2,1-2H3,(H,26,28).

What are the key properties of S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate?

S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate has a molecular weight of 560.58 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl 2-cyclobutyl-3-[4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]-3-ethoxyanilino]-3-oxopropanethioate is sourced from PubChem (CID 170341684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).