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

C20H24N2O7S — CID 2602588

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H24N2O7S/c1-14-4-7-16(8-5-14)30(25,26)21-11-10-20(24)29-13-19(23)22-15-6-9-17(27-2)18(12-15)28-3/h4-9,12,21H,10-11,13H2,1-3H3,(H,22,23)
InChIKeyORKLXARKJZLDLJ-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.86
Rot. Bonds10

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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 2602588) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID2602588
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H24N2O7S/c1-14-4-7-16(8-5-14)30(25,26)21-11-10-20(24)29-13-19(23)22-15-6-9-17(27-2)18(12-15)28-3/h4-9,12,21H,10-11,13H2,1-3H3,(H,22,23)
InChIKeyORKLXARKJZLDLJ-UHFFFAOYSA-N
XLogP1.86
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602596
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602582
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602437
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7148813
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925331
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4256696
N-(3-acetamido-4-methylphenyl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 55845943
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7909287
(2-anilino-2-oxoethyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664557
[2-(4-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978236

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 2602588) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is ORKLXARKJZLDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-14-4-7-16(8-5-14)30(25,26)21-11-10-20(24)29-13-19(23)22-15-6-9-17(27-2)18(12-15)28-3/h4-9,12,21H,10-11,13H2,1-3H3,(H,22,23).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 436.49 g/mol, XLogP of 1.86, 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-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2602588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).