[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C21H25NO8S — CID 4316218

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C21H25NO8S/c1-4-29-15-5-8-17(9-6-15)31(25,26)22-12-11-21(24)30-14-19(23)18-10-7-16(27-2)13-20(18)28-3/h5-10,13,22H,4,11-12,14H2,1-3H3
InChIKeyLXYSQJMRQWGZGK-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.20
Rot. Bonds12

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 4316218) has the molecular formula C21H25NO8S and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID4316218
Molecular FormulaC21H25NO8S
Molecular Weight451.50 g/mol
Exact Mass451.13
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C21H25NO8S/c1-4-29-15-5-8-17(9-6-15)31(25,26)22-12-11-21(24)30-14-19(23)18-10-7-16(27-2)13-20(18)28-3/h5-10,13,22H,4,11-12,14H2,1-3H3
InChIKeyLXYSQJMRQWGZGK-UHFFFAOYSA-N
XLogP2.20
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836941
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602437
2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792619
[2-(2-ethoxyanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35777078
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3892246
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7909287
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3639542
3-[(4-ethoxyphenyl)sulfonylamino]-N-methyl-N-propan-2-ylpropanamide
CID 78843826
(2-morpholin-4-yl-2-oxoethyl) 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4043815
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856465
[2-(4-ethoxyphenyl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8023897

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 4316218) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is LXYSQJMRQWGZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO8S/c1-4-29-15-5-8-17(9-6-15)31(25,26)22-12-11-21(24)30-14-19(23)18-10-7-16(27-2)13-20(18)28-3/h5-10,13,22H,4,11-12,14H2,1-3H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 451.50 g/mol, XLogP of 2.20, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4316218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).