[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C19H19NO7S — CID 4785090

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO7S/c1-13-2-5-15(6-3-13)28(23,24)9-8-19(22)25-11-18(21)20-14-4-7-16-17(10-14)27-12-26-16/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)
InChIKeyGPGSNPYIPJHKSE-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.07
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 4785090) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID4785090
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO7S/c1-13-2-5-15(6-3-13)28(23,24)9-8-19(22)25-11-18(21)20-14-4-7-16-17(10-14)27-12-26-16/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)
InChIKeyGPGSNPYIPJHKSE-UHFFFAOYSA-N
XLogP2.07
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168529
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168714
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30391713
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918852
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608733
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 5166921
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 17260665
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651148
N-(1,3-benzodioxol-5-yl)-2-[2-methyl-4-[(4-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 4243991
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4857643

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 4785090) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is GPGSNPYIPJHKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-13-2-5-15(6-3-13)28(23,24)9-8-19(22)25-11-18(21)20-14-4-7-16-17(10-14)27-12-26-16/h2-7,10H,8-9,11-12H2,1H3,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 405.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 4785090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).