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

C25H23NO4S — CID 10812692

IUPACethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(/C=C/S(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C25H23NO4S/c1-2-30-25(27)11-10-20-15-21(12-14-31(28,29)24-8-4-3-5-9-24)17-23(16-20)18-22-7-6-13-26-19-22/h3-17,19H,2,18H2,1H3/b11-10+,14-12+
InChIKeyJJMLCHMICAHSJW-CYZWUHAYSA-N
MW433.53 g/mol
LogP4.69
Rot. Bonds8

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

ethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (PubChem CID 10812692) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
PubChem CID10812692
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Nameethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(/C=C/S(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIInChI=1S/C25H23NO4S/c1-2-30-25(27)11-10-20-15-21(12-14-31(28,29)24-8-4-3-5-9-24)17-23(16-20)18-22-7-6-13-26-19-22/h3-17,19H,2,18H2,1H3/b11-10+,14-12+
InChIKeyJJMLCHMICAHSJW-CYZWUHAYSA-N
XLogP4.69
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.69
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)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate (CID 10812692) is ethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(/C=C/S(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1.
What is the InChIKey of ethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is JJMLCHMICAHSJW-CYZWUHAYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-2-30-25(27)11-10-20-15-21(12-14-31(28,29)24-8-4-3-5-9-24)17-23(16-20)18-22-7-6-13-26-19-22/h3-17,19H,2,18H2,1H3/b11-10+,14-12+.
What are the key properties of ethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate?
ethyl (E)-3-[3-[(E)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 433.53 g/mol, XLogP of 4.69, 8 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)-2-(benzenesulfonyl)ethenyl]-5-(pyridin-3-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 10812692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).