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

C21H22FN3O6S — CID 24753877

IUPAC[4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(CF)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C21H22FN3O6S/c1-23-32(28,29)24-14-6-4-5-13(9-14)10-17-18(12-22)16-8-7-15(30-21(27)25(2)3)11-19(16)31-20(17)26/h4-9,11,23-24H,10,12H2,1-3H3
InChIKeyBVZSCIBPDJIGSJ-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.79
Rot. Bonds7

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

[4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24753877) has the molecular formula C21H22FN3O6S and a molecular weight of 463.49 g/mol. Its IUPAC name is [4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID24753877
Molecular FormulaC21H22FN3O6S
Molecular Weight463.49 g/mol
Exact Mass463.12
IUPAC Name[4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(CF)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C21H22FN3O6S/c1-23-32(28,29)24-14-6-4-5-13(9-14)10-17-18(12-22)16-8-7-15(30-21(27)25(2)3)11-19(16)31-20(17)26/h4-9,11,23-24H,10,12H2,1-3H3
InChIKeyBVZSCIBPDJIGSJ-UHFFFAOYSA-N
XLogP2.79
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.79
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)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 24753877) is [4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CNS(=O)(=O)Nc1cccc(Cc2c(CF)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1.
What is the InChIKey of [4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is BVZSCIBPDJIGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6S/c1-23-32(28,29)24-14-6-4-5-13(9-14)10-17-18(12-22)16-8-7-15(30-21(27)25(2)3)11-19(16)31-20(17)26/h4-9,11,23-24H,10,12H2,1-3H3.
What are the key properties of [4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 463.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24753877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).