[6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate

C23H22ClF3N2O6S — CID 71491486

About [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate

[6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (PubChem CID 71491486) has the molecular formula C23H22ClF3N2O6S and a molecular weight of 546.95 g/mol. Its IUPAC name is [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
• PubChem CID: 71491486
• Molecular Formula: C23H22ClF3N2O6S
• Molecular Weight: 546.95 g/mol
• Exact Mass: 546.08
• IUPAC Name: [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
• SMILES: Cc1c(Cc2cccc(S(=O)(=O)NCCC(F)(F)F)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
• InChI: InChI=1S/C23H22ClF3N2O6S/c1-13-16-11-18(24)20(35-22(31)29(2)3)12-19(16)34-21(30)17(13)10-14-5-4-6-15(9-14)36(32,33)28-8-7-23(25,26)27/h4-6,9,11-12,28H,7-8,10H2,1-3H3
• InChIKey: DDYLVDXCGVZTMJ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.95
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?

The IUPAC name of [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (CID 71491486) is [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?

The canonical SMILES for [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(S(=O)(=O)NCCC(F)(F)F)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.

What is the InChIKey of [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?

The InChIKey is DDYLVDXCGVZTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O6S/c1-13-16-11-18(24)20(35-22(31)29(2)3)12-19(16)34-21(30)17(13)10-14-5-4-6-15(9-14)36(32,33)28-8-7-23(25,26)27/h4-6,9,11-12,28H,7-8,10H2,1-3H3.

What are the key properties of [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?

[6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 546.95 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 71491486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).