ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate

C24H22N4O6S — CID 2799801

IUPACethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)c2ccc(N/C=C(\C#N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H22N4O6S/c1-3-33-23(29)17(13-25)15-27-19-5-9-21(10-6-19)35(31,32)22-11-7-20(8-12-22)28-16-18(14-26)24(30)34-4-2/h5-12,15-16,27-28H,3-4H2,1-2H3/b17-15+,18-16+
InChIKeyUTSWQPCQKBMWQD-YTEMWHBBSA-N
MW494.53 g/mol
LogP3.28
Rot. Bonds10

About ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate (PubChem CID 2799801) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate
PubChem CID2799801
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC Nameethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)c2ccc(N/C=C(\C#N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H22N4O6S/c1-3-33-23(29)17(13-25)15-27-19-5-9-21(10-6-19)35(31,32)22-11-7-20(8-12-22)28-16-18(14-26)24(30)34-4-2/h5-12,15-16,27-28H,3-4H2,1-2H3/b17-15+,18-16+
InChIKeyUTSWQPCQKBMWQD-YTEMWHBBSA-N
XLogP3.28
TPSA158.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate (CID 2799801) is ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)c2ccc(N/C=C(\C#N)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate?
The InChIKey is UTSWQPCQKBMWQD-YTEMWHBBSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-3-33-23(29)17(13-25)15-27-19-5-9-21(10-6-19)35(31,32)22-11-7-20(8-12-22)28-16-18(14-26)24(30)34-4-2/h5-12,15-16,27-28H,3-4H2,1-2H3/b17-15+,18-16+.
What are the key properties of ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate has a molecular weight of 494.53 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-[4-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]phenyl]sulfonylanilino]prop-2-enoate is sourced from PubChem (CID 2799801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).