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

C20H21N3O6S — CID 2559727

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C20H21N3O6S/c1-2-28-16-7-9-17(10-8-16)30(26,27)22-12-11-20(25)29-14-19(24)23-18-6-4-3-5-15(18)13-21/h3-10,22H,2,11-12,14H2,1H3,(H,23,24)
InChIKeyYUMWVGAVNKOCLW-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.81
Rot. Bonds10

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

[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 2559727) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID2559727
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C20H21N3O6S/c1-2-28-16-7-9-17(10-8-16)30(26,27)22-12-11-20(25)29-14-19(24)23-18-6-4-3-5-15(18)13-21/h3-10,22H,2,11-12,14H2,1H3,(H,23,24)
InChIKeyYUMWVGAVNKOCLW-UHFFFAOYSA-N
XLogP1.81
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate 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-(2-ethoxyanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35777078
N-(2-cyanophenyl)-2-[4-(2-phenylethylsulfamoyl)phenoxy]acetamide
CID 122189465
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
3-(benzenesulfonamido)-N-(2-cyanophenyl)propanamide
CID 17225888
(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3665647
3-[(4-bromophenyl)sulfonylamino]-N-(2-cyanophenyl)propanamide
CID 17192424
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3892246
[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196431
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3639542
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168395
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602582

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 2559727) is [2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is YUMWVGAVNKOCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-2-28-16-7-9-17(10-8-16)30(26,27)22-12-11-20(25)29-14-19(24)23-18-6-4-3-5-15(18)13-21/h3-10,22H,2,11-12,14H2,1H3,(H,23,24).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 431.47 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2559727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).