[3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C20H22N4O6S — CID 25206584

IUPAC[3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)c1ccc(N)c(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)n1
InChIInChI=1S/C20H22N4O6S/c1-11-13-6-5-12(29-20(26)24(3)4)9-17(13)30-19(25)14(11)10-16-15(21)7-8-18(23-16)31(27,28)22-2/h5-9,22H,10,21H2,1-4H3
InChIKeyUHJXWDTZQDAHMD-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.64
Rot. Bonds5

About [3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 25206584) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is [3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID25206584
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name[3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)c1ccc(N)c(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)n1
InChIInChI=1S/C20H22N4O6S/c1-11-13-6-5-12(29-20(26)24(3)4)9-17(13)30-19(25)14(11)10-16-15(21)7-8-18(23-16)31(27,28)22-2/h5-9,22H,10,21H2,1-4H3
InChIKeyUHJXWDTZQDAHMD-UHFFFAOYSA-N
XLogP1.64
TPSA144.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 25206584) is [3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is CNS(=O)(=O)c1ccc(N)c(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)n1.
What is the InChIKey of [3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is UHJXWDTZQDAHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-11-13-6-5-12(29-20(26)24(3)4)9-17(13)30-19(25)14(11)10-16-15(21)7-8-18(23-16)31(27,28)22-2/h5-9,22H,10,21H2,1-4H3.
What are the key properties of [3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 446.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 25206584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).