methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate

C21H22N2O6S — CID 177149626

IUPACmethyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1
InChIInChI=1S/C21H22N2O6S/c1-14-4-6-15(7-5-14)18-13-16-12-17(8-9-19(16)29-21(18)25)22-30(26,27)23(2)11-10-20(24)28-3/h4-9,12-13,22H,10-11H2,1-3H3
InChIKeySFNCOYGXDZUSHJ-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.92
Rot. Bonds7

About methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate

methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate (PubChem CID 177149626) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate
PubChem CID177149626
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Namemethyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1
InChIInChI=1S/C21H22N2O6S/c1-14-4-6-15(7-5-14)18-13-16-12-17(8-9-19(16)29-21(18)25)22-30(26,27)23(2)11-10-20(24)28-3/h4-9,12-13,22H,10-11H2,1-3H3
InChIKeySFNCOYGXDZUSHJ-UHFFFAOYSA-N
XLogP2.92
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
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 methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate (CID 177149626) is methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate is COC(=O)CCN(C)S(=O)(=O)Nc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1.
What is the InChIKey of methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate?
The InChIKey is SFNCOYGXDZUSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-14-4-6-15(7-5-14)18-13-16-12-17(8-9-19(16)29-21(18)25)22-30(26,27)23(2)11-10-20(24)28-3/h4-9,12-13,22H,10-11H2,1-3H3.
What are the key properties of methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate?
methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate has a molecular weight of 430.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate is sourced from PubChem (CID 177149626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).