[4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate

C20H20FN3O6S — CID 24753603

IUPAC[4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(CF)c(Cc3cccc(NS(N)(=O)=O)c3)c(=O)oc2c1
InChIInChI=1S/C20H20FN3O6S/c1-24(2)20(26)29-14-6-7-15-17(11-21)16(19(25)30-18(15)10-14)9-12-4-3-5-13(8-12)23-31(22,27)28/h3-8,10,23H,9,11H2,1-2H3,(H2,22,27,28)
InChIKeyFXXREISGAMJGMI-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.53
Rot. Bonds6

About [4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate

[4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24753603) has the molecular formula C20H20FN3O6S and a molecular weight of 449.46 g/mol. Its IUPAC name is [4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
PubChem CID24753603
Molecular FormulaC20H20FN3O6S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name[4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(CF)c(Cc3cccc(NS(N)(=O)=O)c3)c(=O)oc2c1
InChIInChI=1S/C20H20FN3O6S/c1-24(2)20(26)29-14-6-7-15-17(11-21)16(19(25)30-18(15)10-14)9-12-4-3-5-13(8-12)23-31(22,27)28/h3-8,10,23H,9,11H2,1-2H3,(H2,22,27,28)
InChIKeyFXXREISGAMJGMI-UHFFFAOYSA-N
XLogP2.53
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
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 [4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (CID 24753603) is [4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc2c(CF)c(Cc3cccc(NS(N)(=O)=O)c3)c(=O)oc2c1.
What is the InChIKey of [4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is FXXREISGAMJGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O6S/c1-24(2)20(26)29-14-6-7-15-17(11-21)16(19(25)30-18(15)10-14)9-12-4-3-5-13(8-12)23-31(22,27)28/h3-8,10,23H,9,11H2,1-2H3,(H2,22,27,28).
What are the key properties of [4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
[4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 449.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24753603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).