[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

C21H23N3O6S — CID 55928018

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C21H23N3O6S/c1-16(23-31(27,28)19-11-9-18(29-2)10-12-19)21(26)30-15-20(25)24(14-6-13-22)17-7-4-3-5-8-17/h3-5,7-12,16,23H,6,14-15H2,1-2H3/t16-/m0/s1
InChIKeyFAIRQQNUNMZVFM-INIZCTEOSA-N
MW445.50 g/mol
LogP1.85
Rot. Bonds10

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55928018) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55928018
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C21H23N3O6S/c1-16(23-31(27,28)19-11-9-18(29-2)10-12-19)21(26)30-15-20(25)24(14-6-13-22)17-7-4-3-5-8-17/h3-5,7-12,16,23H,6,14-15H2,1-2H3/t16-/m0/s1
InChIKeyFAIRQQNUNMZVFM-INIZCTEOSA-N
XLogP1.85
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)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-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326498
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326562
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
CID 51172550
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553214
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2391654
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927410
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
methyl 2-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55936701
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927975
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788010

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55928018) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is FAIRQQNUNMZVFM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-16(23-31(27,28)19-11-9-18(29-2)10-12-19)21(26)30-15-20(25)24(14-6-13-22)17-7-4-3-5-8-17/h3-5,7-12,16,23H,6,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 445.50 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55928018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).