[2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C19H21NO6S — CID 7168752

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOc1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO6S/c1-14-7-9-15(10-8-14)27(23,24)12-11-19(22)26-13-18(21)20-16-5-3-4-6-17(16)25-2/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyAXFZQJHPKYNXSX-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.35
Rot. Bonds8

About [2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168752) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168752
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOc1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO6S/c1-14-7-9-15(10-8-14)27(23,24)12-11-19(22)26-13-18(21)20-16-5-3-4-6-17(16)25-2/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyAXFZQJHPKYNXSX-UHFFFAOYSA-N
XLogP2.35
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168752) is [2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is COc1ccccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is AXFZQJHPKYNXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-14-7-9-15(10-8-14)27(23,24)12-11-19(22)26-13-18(21)20-16-5-3-4-6-17(16)25-2/h3-10H,11-13H2,1-2H3,(H,20,21).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 391.45 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).