[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate

C15H15Cl2N3O5S — CID 6513646

IUPAC[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
SMILESC/C(N)=C(/C#N)C(=O)COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H15Cl2N3O5S/c1-9(19)10(7-18)13(21)8-25-14(22)5-6-20-26(23,24)15-11(16)3-2-4-12(15)17/h2-4,20H,5-6,8,19H2,1H3/b10-9+
InChIKeyBZCJHELCTCGMTN-MDZDMXLPSA-N
MW420.27 g/mol
LogP1.53
Rot. Bonds8

About [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate

[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate (PubChem CID 6513646) has the molecular formula C15H15Cl2N3O5S and a molecular weight of 420.27 g/mol. Its IUPAC name is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
PubChem CID6513646
Molecular FormulaC15H15Cl2N3O5S
Molecular Weight420.27 g/mol
Exact Mass419.01
IUPAC Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
SMILESC/C(N)=C(/C#N)C(=O)COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H15Cl2N3O5S/c1-9(19)10(7-18)13(21)8-25-14(22)5-6-20-26(23,24)15-11(16)3-2-4-12(15)17/h2-4,20H,5-6,8,19H2,1H3/b10-9+
InChIKeyBZCJHELCTCGMTN-MDZDMXLPSA-N
XLogP1.53
TPSA139.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 4831028
3-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
CID 697936
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 98604261
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 3426588
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 46791952
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate
CID 4020551
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2495909
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 32972641
N-(3-aminobutyl)-3-[(2,6-dichlorophenyl)sulfonylamino]propanamide
CID 119498614
(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234432
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 30785695
(2,6-dichlorophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614385

Frequently Asked Questions

What is the IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate (CID 6513646) is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate is C/C(N)=C(/C#N)C(=O)COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
The InChIKey is BZCJHELCTCGMTN-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H15Cl2N3O5S/c1-9(19)10(7-18)13(21)8-25-14(22)5-6-20-26(23,24)15-11(16)3-2-4-12(15)17/h2-4,20H,5-6,8,19H2,1H3/b10-9+.
What are the key properties of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate?
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate has a molecular weight of 420.27 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 6513646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).