diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate

C28H32N2O10S — CID 2799800

IUPACdiethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(S(=O)(=O)c2ccc(NC=C(C(=O)OCC)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C28H32N2O10S/c1-5-37-25(31)23(26(32)38-6-2)17-29-19-9-13-21(14-10-19)41(35,36)22-15-11-20(12-16-22)30-18-24(27(33)39-7-3)28(34)40-8-4/h9-18,29-30H,5-8H2,1-4H3
InChIKeyWDGGKTJDOULDBD-UHFFFAOYSA-N
MW588.64 g/mol
LogP3.36
Rot. Bonds14

About diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate

diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate (PubChem CID 2799800) has the molecular formula C28H32N2O10S and a molecular weight of 588.64 g/mol. Its IUPAC name is diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate
PubChem CID2799800
Molecular FormulaC28H32N2O10S
Molecular Weight588.64 g/mol
Exact Mass588.18
IUPAC Namediethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(S(=O)(=O)c2ccc(NC=C(C(=O)OCC)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C28H32N2O10S/c1-5-37-25(31)23(26(32)38-6-2)17-29-19-9-13-21(14-10-19)41(35,36)22-15-11-20(12-16-22)30-18-24(27(33)39-7-3)28(34)40-8-4/h9-18,29-30H,5-8H2,1-4H3
InChIKeyWDGGKTJDOULDBD-UHFFFAOYSA-N
XLogP3.36
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate (CID 2799800) is diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(S(=O)(=O)c2ccc(NC=C(C(=O)OCC)C(=O)OCC)cc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate?
The InChIKey is WDGGKTJDOULDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O10S/c1-5-37-25(31)23(26(32)38-6-2)17-29-19-9-13-21(14-10-19)41(35,36)22-15-11-20(12-16-22)30-18-24(27(33)39-7-3)28(34)40-8-4/h9-18,29-30H,5-8H2,1-4H3.
What are the key properties of diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate?
diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate has a molecular weight of 588.64 g/mol, XLogP of 3.36, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]phenyl]sulfonylanilino]methylidene]propanedioate is sourced from PubChem (CID 2799800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).