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

C22H22ClFN2O7S — CID 89304614

IUPAC[6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2ccc(F)c(S(=O)(=O)NCCO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=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
InChIKeyGWSIMPMNDWUPRG-UHFFFAOYSA-N
MW512.94 g/mol
LogP2.82
Rot. Bonds7

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 CID89304614
Molecular FormulaC22H22ClFN2O7S
Molecular Weight512.94 g/mol
Exact Mass512.08
IUPAC Name[6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2ccc(F)c(S(=O)(=O)NCCO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=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
InChIKeyGWSIMPMNDWUPRG-UHFFFAOYSA-N
XLogP2.82
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).