ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate

C26H25NO4S — CID 10503600

IUPACethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(/C=C/CS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C26H25NO4S/c1-2-31-26(28)13-12-22-16-21(17-24(18-22)19-23-8-6-14-27-20-23)9-7-15-32(29,30)25-10-4-3-5-11-25/h3-14,16-18,20H,2,15,19H2,1H3/b9-7+,13-12+
InChIKeyARNXXUACIDKOGN-JCSVKFCRSA-N
MW447.56 g/mol
LogP4.74
Rot. Bonds9

About ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate

ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (PubChem CID 10503600) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
PubChem CID10503600
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Nameethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(/C=C/CS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C26H25NO4S/c1-2-31-26(28)13-12-22-16-21(17-24(18-22)19-23-8-6-14-27-20-23)9-7-15-32(29,30)25-10-4-3-5-11-25/h3-14,16-18,20H,2,15,19H2,1H3/b9-7+,13-12+
InChIKeyARNXXUACIDKOGN-JCSVKFCRSA-N
XLogP4.74
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (CID 10503600) is ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(/C=C/CS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1.
What is the InChIKey of ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is ARNXXUACIDKOGN-JCSVKFCRSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-2-31-26(28)13-12-22-16-21(17-24(18-22)19-23-8-6-14-27-20-23)9-7-15-32(29,30)25-10-4-3-5-11-25/h3-14,16-18,20H,2,15,19H2,1H3/b9-7+,13-12+.
What are the key properties of ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 447.56 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(E)-3-(benzenesulfonyl)prop-1-enyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 10503600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).