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

C20H20FN3O6S — CID 24753409

IUPAC[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C20H20FN3O6S/c1-11-14-8-7-13(29-20(26)24(2)3)10-17(14)30-19(25)15(11)9-12-5-4-6-16(18(12)21)23-31(22,27)28/h4-8,10,23H,9H2,1-3H3,(H2,22,27,28)
InChIKeyWECQTIGBRIQMEY-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.51
Rot. Bonds5

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

[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24753409) has the molecular formula C20H20FN3O6S and a molecular weight of 449.46 g/mol. Its IUPAC name is [3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID24753409
Molecular FormulaC20H20FN3O6S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C20H20FN3O6S/c1-11-14-8-7-13(29-20(26)24(2)3)10-17(14)30-19(25)15(11)9-12-5-4-6-16(18(12)21)23-31(22,27)28/h4-8,10,23H,9H2,1-3H3,(H2,22,27,28)
InChIKeyWECQTIGBRIQMEY-UHFFFAOYSA-N
XLogP2.51
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.51
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 [3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 24753409) is [3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12.
What is the InChIKey of [3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is WECQTIGBRIQMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O6S/c1-11-14-8-7-13(29-20(26)24(2)3)10-17(14)30-19(25)15(11)9-12-5-4-6-16(18(12)21)23-31(22,27)28/h4-8,10,23H,9H2,1-3H3,(H2,22,27,28).
What are the key properties of [3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 449.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24753409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).