[6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C22H22ClFN2O7S — CID 89304614

About [6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 89304614) has the molecular formula C22H22ClFN2O7S and a molecular weight of 512.94 g/mol. Its IUPAC name is [6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
• PubChem CID: 89304614
• Molecular Formula: C22H22ClFN2O7S
• Molecular Weight: 512.94 g/mol
• Exact Mass: 512.08
• IUPAC Name: [6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
• SMILES: Cc1c(Cc2ccc(F)c(S(=O)(=O)NCCO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
• InChI: InChI=1S/C22H22ClFN2O7S/c1-12-14-10-16(23)19(33-22(29)26(2)3)11-18(14)32-21(28)15(12)8-13-4-5-17(24)20(9-13)34(30,31)25-6-7-27/h4-5,9-11,25,27H,6-8H2,1-3H3
• InChIKey: GWSIMPMNDWUPRG-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.94
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 89304614) is [6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

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

The canonical SMILES for [6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2ccc(F)c(S(=O)(=O)NCCO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.

What is the InChIKey of [6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?

The InChIKey is GWSIMPMNDWUPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O7S/c1-12-14-10-16(23)19(33-22(29)26(2)3)11-18(14)32-21(28)15(12)8-13-4-5-17(24)20(9-13)34(30,31)25-6-7-27/h4-5,9-11,25,27H,6-8H2,1-3H3.

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

[6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 512.94 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 89304614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).