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

C20H22N4O6S — CID 24753786

IUPAC[4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
InChIInChI=1S/C20H22N4O6S/c1-12-15-6-5-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)9-13-7-8-22-18(10-13)23-31(27,28)21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23)
InChIKeyGLVLHQQZXXQWEI-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.02
Rot. Bonds6

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

[4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24753786) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is [4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID24753786
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name[4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
InChIInChI=1S/C20H22N4O6S/c1-12-15-6-5-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)9-13-7-8-22-18(10-13)23-31(27,28)21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23)
InChIKeyGLVLHQQZXXQWEI-UHFFFAOYSA-N
XLogP2.02
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 24753786) is [4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CNS(=O)(=O)Nc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1.
What is the InChIKey of [4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is GLVLHQQZXXQWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-12-15-6-5-14(29-20(26)24(3)4)11-17(15)30-19(25)16(12)9-13-7-8-22-18(10-13)23-31(27,28)21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23).
What are the key properties of [4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 446.49 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[2-(methylsulfamoylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24753786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).