[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate

C20H21N3O6S — CID 71953624

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)C=Cc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H21N3O6S/c1-23(12-3-11-21)19(24)15-29-20(25)10-7-16-5-8-18(9-6-16)30(26,27)22-14-17-4-2-13-28-17/h2,4-10,13,22H,3,12,14-15H2,1H3
InChIKeyDUGOOPKJYRSYQX-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.69
Rot. Bonds10

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 71953624) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID71953624
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)C=Cc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H21N3O6S/c1-23(12-3-11-21)19(24)15-29-20(25)10-7-16-5-8-18(9-6-16)30(26,27)22-14-17-4-2-13-28-17/h2,4-10,13,22H,3,12,14-15H2,1H3
InChIKeyDUGOOPKJYRSYQX-UHFFFAOYSA-N
XLogP1.69
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 16537425
(E)-N,N-bis(2-cyanoethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 47786550
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169478
4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 9163944
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169479
[1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 18277938
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 55317687
[1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 55317776
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100
(E)-N-benzhydryl-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 46546170
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-propylprop-2-enamide
CID 35743980
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808427

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate (CID 71953624) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is CN(CCC#N)C(=O)COC(=O)C=Cc1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is DUGOOPKJYRSYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-23(12-3-11-21)19(24)15-29-20(25)10-7-16-5-8-18(9-6-16)30(26,27)22-14-17-4-2-13-28-17/h2,4-10,13,22H,3,12,14-15H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 431.47 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 71953624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).