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

C20H19F2N3O6S — CID 24753501

IUPAC[6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc(NS(N)(=O)=O)c3)c(CF)c2cc1F
InChIInChI=1S/C20H19F2N3O6S/c1-25(2)20(27)31-18-9-17-13(8-16(18)22)15(10-21)14(19(26)30-17)7-11-4-3-5-12(6-11)24-32(23,28)29/h3-6,8-9,24H,7,10H2,1-2H3,(H2,23,28,29)
InChIKeyCAPPZXVMZQGECY-UHFFFAOYSA-N
MW467.45 g/mol
LogP2.67
Rot. Bonds6

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

[6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24753501) has the molecular formula C20H19F2N3O6S and a molecular weight of 467.45 g/mol. Its IUPAC name is [6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
PubChem CID24753501
Molecular FormulaC20H19F2N3O6S
Molecular Weight467.45 g/mol
Exact Mass467.10
IUPAC Name[6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc(NS(N)(=O)=O)c3)c(CF)c2cc1F
InChIInChI=1S/C20H19F2N3O6S/c1-25(2)20(27)31-18-9-17-13(8-16(18)22)15(10-21)14(19(26)30-17)7-11-4-3-5-12(6-11)24-32(23,28)29/h3-6,8-9,24H,7,10H2,1-2H3,(H2,23,28,29)
InChIKeyCAPPZXVMZQGECY-UHFFFAOYSA-N
XLogP2.67
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[6-chloro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753787
[6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753323
[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753409
[4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753410
[6-fluoro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753411
[6-fluoro-3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753412
[4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753603
[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753607
[6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753694
3-[2-Fluoro-3-[(N-methylsulfamoyl)amino]benzyl]-4-methyl-2-oxo-2H-chromen-7-yl Dimethylcarbamate
CID 24753784
[4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753877
[6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24754133

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (CID 24753501) is [6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc(NS(N)(=O)=O)c3)c(CF)c2cc1F.
What is the InChIKey of [6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is CAPPZXVMZQGECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O6S/c1-25(2)20(27)31-18-9-17-13(8-16(18)22)15(10-21)14(19(26)30-17)7-11-4-3-5-12(6-11)24-32(23,28)29/h3-6,8-9,24H,7,10H2,1-2H3,(H2,23,28,29).
What are the key properties of [6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
[6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 467.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24753501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).