[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

C19H22N2O7S — CID 2128668

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H22N2O7S/c1-26-16-9-8-14(12-17(16)27-2)21-18(22)13-28-19(23)10-11-20-29(24,25)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3,(H,21,22)
InChIKeyMEZUHEUUGHLFOL-UHFFFAOYSA-N
MW422.46 g/mol
LogP1.55
Rot. Bonds10

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 2128668) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID2128668
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H22N2O7S/c1-26-16-9-8-14(12-17(16)27-2)21-18(22)13-28-19(23)10-11-20-29(24,25)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3,(H,21,22)
InChIKeyMEZUHEUUGHLFOL-UHFFFAOYSA-N
XLogP1.55
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 2128668) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is MEZUHEUUGHLFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-26-16-9-8-14(12-17(16)27-2)21-18(22)13-28-19(23)10-11-20-29(24,25)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3,(H,21,22).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 422.46 g/mol, XLogP of 1.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 2128668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).