[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C23H23F3N2O7S2 — CID 4840267

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 4840267) has the molecular formula C23H23F3N2O7S2 and a molecular weight of 560.57 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
• PubChem CID: 4840267
• Molecular Formula: C23H23F3N2O7S2
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.09
• IUPAC Name: [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
• SMILES: C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
• InChI: InChI=1S/C23H23F3N2O7S2/c1-2-10-28(19-7-4-6-17(13-19)23(24,25)26)37(33,34)20-8-3-5-16(12-20)22(30)35-14-21(29)27-18-9-11-36(31,32)15-18/h2-8,12-13,18H,1,9-11,14-15H2,(H,27,29)
• InChIKey: ZARZJHKPCWZPLC-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?

The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 4840267) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?

The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1.

What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?

The InChIKey is ZARZJHKPCWZPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O7S2/c1-2-10-28(19-7-4-6-17(13-19)23(24,25)26)37(33,34)20-8-3-5-16(12-20)22(30)35-14-21(29)27-18-9-11-36(31,32)15-18/h2-8,12-13,18H,1,9-11,14-15H2,(H,27,29).

What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 560.57 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 4840267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).