[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate

C23H23N3O9S — CID 4840994

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H23N3O9S/c1-3-33-23(30)26-17-6-9-19-15(10-21(28)35-20(19)11-17)13-34-22(29)12-24-36(31,32)18-7-4-16(5-8-18)25-14(2)27/h4-11,24H,3,12-13H2,1-2H3,(H,25,27)(H,26,30)
InChIKeyYJIHSOBMJMONDK-UHFFFAOYSA-N
MW517.52 g/mol
LogP2.34
Rot. Bonds9

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate (PubChem CID 4840994) has the molecular formula C23H23N3O9S and a molecular weight of 517.52 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate
PubChem CID4840994
Molecular FormulaC23H23N3O9S
Molecular Weight517.52 g/mol
Exact Mass517.12
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H23N3O9S/c1-3-33-23(30)26-17-6-9-19-15(10-21(28)35-20(19)11-17)13-34-22(29)12-24-36(31,32)18-7-4-16(5-8-18)25-14(2)27/h4-11,24H,3,12-13H2,1-2H3,(H,25,27)(H,26,30)
InChIKeyYJIHSOBMJMONDK-UHFFFAOYSA-N
XLogP2.34
TPSA170.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate (CID 4840994) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate is CCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The InChIKey is YJIHSOBMJMONDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O9S/c1-3-33-23(30)26-17-6-9-19-15(10-21(28)35-20(19)11-17)13-34-22(29)12-24-36(31,32)18-7-4-16(5-8-18)25-14(2)27/h4-11,24H,3,12-13H2,1-2H3,(H,25,27)(H,26,30).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate has a molecular weight of 517.52 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate is sourced from PubChem (CID 4840994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).