[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

C23H23ClN2O9S — CID 4853073

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)C(NS(=O)(=O)c3ccc(Cl)cc3)C(C)O)cc(=O)oc2c1
InChIInChI=1S/C23H23ClN2O9S/c1-3-33-23(30)25-16-6-9-18-14(10-20(28)35-19(18)11-16)12-34-22(29)21(13(2)27)26-36(31,32)17-7-4-15(24)5-8-17/h4-11,13,21,26-27H,3,12H2,1-2H3,(H,25,30)
InChIKeyCFGHYQFQZZKBDZ-UHFFFAOYSA-N
MW538.96 g/mol
LogP2.79
Rot. Bonds9

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 4853073) has the molecular formula C23H23ClN2O9S and a molecular weight of 538.96 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID4853073
Molecular FormulaC23H23ClN2O9S
Molecular Weight538.96 g/mol
Exact Mass538.08
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)C(NS(=O)(=O)c3ccc(Cl)cc3)C(C)O)cc(=O)oc2c1
InChIInChI=1S/C23H23ClN2O9S/c1-3-33-23(30)25-16-6-9-18-14(10-20(28)35-19(18)11-16)12-34-22(29)21(13(2)27)26-36(31,32)17-7-4-15(24)5-8-17/h4-11,13,21,26-27H,3,12H2,1-2H3,(H,25,30)
InChIKeyCFGHYQFQZZKBDZ-UHFFFAOYSA-N
XLogP2.79
TPSA161.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.96
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2536826
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
CID 55311981
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 55378936
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4844947
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816717
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate
CID 43061695
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 4853073) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is CCOC(=O)Nc1ccc2c(COC(=O)C(NS(=O)(=O)c3ccc(Cl)cc3)C(C)O)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is CFGHYQFQZZKBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O9S/c1-3-33-23(30)25-16-6-9-18-14(10-20(28)35-19(18)11-16)12-34-22(29)21(13(2)27)26-36(31,32)17-7-4-15(24)5-8-17/h4-11,13,21,26-27H,3,12H2,1-2H3,(H,25,30).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 538.96 g/mol, XLogP of 2.79, 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-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 4853073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).