(3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one

C21H21NO6S — CID 162666201

IUPAC(3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one
SMILESCOc1cc(/C=C2\CN(S(=O)(=O)c3ccccc3)C=CC2=O)cc(OC)c1OC
InChIInChI=1S/C21H21NO6S/c1-26-19-12-15(13-20(27-2)21(19)28-3)11-16-14-22(10-9-18(16)23)29(24,25)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b16-11+
InChIKeyKEZNHUVHHCPNFH-LFIBNONCSA-N
MW415.47 g/mol
LogP2.88
Rot. Bonds6

About (3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one

(3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one (PubChem CID 162666201) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is (3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one.

Molecular Properties

Compound Name(3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one
PubChem CID162666201
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name(3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one
SMILESCOc1cc(/C=C2\CN(S(=O)(=O)c3ccccc3)C=CC2=O)cc(OC)c1OC
InChIInChI=1S/C21H21NO6S/c1-26-19-12-15(13-20(27-2)21(19)28-3)11-16-14-22(10-9-18(16)23)29(24,25)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b16-11+
InChIKeyKEZNHUVHHCPNFH-LFIBNONCSA-N
XLogP2.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one?
The IUPAC name of (3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one (CID 162666201) is (3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one.
What is the SMILES notation for (3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one?
The canonical SMILES for (3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one is COc1cc(/C=C2\CN(S(=O)(=O)c3ccccc3)C=CC2=O)cc(OC)c1OC.
What is the InChIKey of (3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one?
The InChIKey is KEZNHUVHHCPNFH-LFIBNONCSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-26-19-12-15(13-20(27-2)21(19)28-3)11-16-14-22(10-9-18(16)23)29(24,25)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b16-11+.
What are the key properties of (3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one?
(3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one has a molecular weight of 415.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(benzenesulfonyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]-2H-pyridin-4-one is sourced from PubChem (CID 162666201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).