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

C21H23N3O6S — CID 24753607

IUPAC[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3
InChIKeyXYPITQNKWLZVKI-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.63
Rot. Bonds6

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

[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24753607) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID24753607
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3
InChIKeyXYPITQNKWLZVKI-UHFFFAOYSA-N
XLogP2.63
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
[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-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
[6-chloro-3-[[3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754054

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 24753607) is [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1.
What is the InChIKey of [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is XYPITQNKWLZVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-13-17-9-8-16(29-21(26)24(3)4)12-19(17)30-20(25)18(13)11-14-6-5-7-15(10-14)23-31(27,28)22-2/h5-10,12,22-23H,11H2,1-4H3.
What are the key properties of [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 445.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24753607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).