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

C22H20ClF3N2O6S — CID 71491428

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

[6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (PubChem CID 71491428) has the molecular formula C22H20ClF3N2O6S and a molecular weight of 532.92 g/mol. Its IUPAC name is [6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
• PubChem CID: 71491428
• Molecular Formula: C22H20ClF3N2O6S
• Molecular Weight: 532.92 g/mol
• Exact Mass: 532.07
• IUPAC Name: [6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
• SMILES: Cc1c(Cc2cccc(S(=O)(=O)NCC(F)(F)F)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
• InChI: InChI=1S/C22H20ClF3N2O6S/c1-12-15-9-17(23)19(34-21(30)28(2)3)10-18(15)33-20(29)16(12)8-13-5-4-6-14(7-13)35(31,32)27-11-22(24,25)26/h4-7,9-10,27H,8,11H2,1-3H3
• InChIKey: QLTKRMGWJDUTSV-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.92
LogP ≤ 5	4.25
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-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?

The IUPAC name of [6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (CID 71491428) is [6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.

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

The canonical SMILES for [6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(S(=O)(=O)NCC(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-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?

The InChIKey is QLTKRMGWJDUTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O6S/c1-12-15-9-17(23)19(34-21(30)28(2)3)10-18(15)33-20(29)16(12)8-13-5-4-6-14(7-13)35(31,32)27-11-22(24,25)26/h4-7,9-10,27H,8,11H2,1-3H3.

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

[6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 532.92 g/mol, XLogP of 4.25, 6 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-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 71491428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).