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

C21H22FN3O6S — CID 24753694

IUPAC[6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(F)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C21H22FN3O6S/c1-12-15-10-17(22)19(31-21(27)25(3)4)11-18(15)30-20(26)16(12)9-13-6-5-7-14(8-13)24-32(28,29)23-2/h5-8,10-11,23-24H,9H2,1-4H3
InChIKeyOSMXIWIVFANEIY-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.77
Rot. Bonds6

About [6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

[6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24753694) has the molecular formula C21H22FN3O6S and a molecular weight of 463.49 g/mol. Its IUPAC name is [6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID24753694
Molecular FormulaC21H22FN3O6S
Molecular Weight463.49 g/mol
Exact Mass463.12
IUPAC Name[6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(F)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C21H22FN3O6S/c1-12-15-10-17(22)19(31-21(27)25(3)4)11-18(15)30-20(26)16(12)9-13-6-5-7-14(8-13)24-32(28,29)23-2/h5-8,10-11,23-24H,9H2,1-4H3
InChIKeyOSMXIWIVFANEIY-UHFFFAOYSA-N
XLogP2.77
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.77
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 [6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 24753694) is [6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(F)c(OC(=O)N(C)C)cc3oc2=O)c1.
What is the InChIKey of [6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is OSMXIWIVFANEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6S/c1-12-15-10-17(22)19(31-21(27)25(3)4)11-18(15)30-20(26)16(12)9-13-6-5-7-14(8-13)24-32(28,29)23-2/h5-8,10-11,23-24H,9H2,1-4H3.
What are the key properties of [6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 463.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24753694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).