[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate

C19H19N3O5S — CID 55326562

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
SMILESCC(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C19H19N3O5S/c1-15(21-28(25,26)17-10-6-3-7-11-17)19(24)27-14-18(23)22(13-12-20)16-8-4-2-5-9-16/h2-11,15,21H,13-14H2,1H3
InChIKeyALACMVHCYIDPDJ-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.45
Rot. Bonds8

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate (PubChem CID 55326562) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
PubChem CID55326562
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
SMILESCC(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C19H19N3O5S/c1-15(21-28(25,26)17-10-6-3-7-11-17)19(24)27-14-18(23)22(13-12-20)16-8-4-2-5-9-16/h2-11,15,21H,13-14H2,1H3
InChIKeyALACMVHCYIDPDJ-UHFFFAOYSA-N
XLogP1.45
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928018
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326498
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927975
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 83194262
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55315754
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55936254
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928421

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate (CID 55326562) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate is CC(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N(CC#N)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
The InChIKey is ALACMVHCYIDPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-15(21-28(25,26)17-10-6-3-7-11-17)19(24)27-14-18(23)22(13-12-20)16-8-4-2-5-9-16/h2-11,15,21H,13-14H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate has a molecular weight of 401.44 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55326562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).