[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate

C23H21N3O8S — CID 55378936

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H21N3O8S/c1-2-32-23(29)26-17-6-9-19-16(12-21(27)34-20(19)13-17)14-33-22(28)15-4-7-18(8-5-15)35(30,31)25-11-3-10-24/h4-9,12-13,25H,2-3,11,14H2,1H3,(H,26,29)
InChIKeyASAOLJUBKKPZLB-UHFFFAOYSA-N
MW499.50 g/mol
LogP2.91
Rot. Bonds9

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 55378936) has the molecular formula C23H21N3O8S and a molecular weight of 499.50 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID55378936
Molecular FormulaC23H21N3O8S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H21N3O8S/c1-2-32-23(29)26-17-6-9-19-16(12-21(27)34-20(19)13-17)14-33-22(28)15-4-7-18(8-5-15)35(30,31)25-11-3-10-24/h4-9,12-13,25H,2-3,11,14H2,1H3,(H,26,29)
InChIKeyASAOLJUBKKPZLB-UHFFFAOYSA-N
XLogP2.91
TPSA164.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 30995688
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
CID 55311981
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4853073
(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
CID 7828090
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate
CID 2097462
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374694
methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate
CID 43046921
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate (CID 55378936) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate is CCOC(=O)Nc1ccc2c(COC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is ASAOLJUBKKPZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8S/c1-2-32-23(29)26-17-6-9-19-16(12-21(27)34-20(19)13-17)14-33-22(28)15-4-7-18(8-5-15)35(30,31)25-11-3-10-24/h4-9,12-13,25H,2-3,11,14H2,1H3,(H,26,29).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 499.50 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 55378936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).