[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate

C20H19FN2O6S — CID 71491583

IUPAC[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(S(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIInChI=1S/C20H19FN2O6S/c1-11-14-9-16(21)18(29-20(25)23(2)3)10-17(14)28-19(24)15(11)8-12-5-4-6-13(7-12)30(22,26)27/h4-7,9-10H,8H2,1-3H3,(H2,22,26,27)
InChIKeyBIFCGRCWACJHAX-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.54
Rot. Bonds4

About [6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate

[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate (PubChem CID 71491583) has the molecular formula C20H19FN2O6S and a molecular weight of 434.45 g/mol. Its IUPAC name is [6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
PubChem CID71491583
Molecular FormulaC20H19FN2O6S
Molecular Weight434.45 g/mol
Exact Mass434.09
IUPAC Name[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(S(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIInChI=1S/C20H19FN2O6S/c1-11-14-9-16(21)18(29-20(25)23(2)3)10-17(14)28-19(24)15(11)8-12-5-4-6-13(7-12)30(22,26)27/h4-7,9-10H,8H2,1-3H3,(H2,22,26,27)
InChIKeyBIFCGRCWACJHAX-UHFFFAOYSA-N
XLogP2.54
TPSA119.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate (CID 71491583) is [6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(S(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12.
What is the InChIKey of [6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is BIFCGRCWACJHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O6S/c1-11-14-9-16(21)18(29-20(25)23(2)3)10-17(14)28-19(24)15(11)8-12-5-4-6-13(7-12)30(22,26)27/h4-7,9-10H,8H2,1-3H3,(H2,22,26,27).
What are the key properties of [6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate?
[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 434.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 71491583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).