(E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide

C21H18N2O3S — CID 70978977

IUPAC(E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3S/c24-21(13-10-17-5-4-14-22-15-17)23-16-18-8-11-20(12-9-18)27(25,26)19-6-2-1-3-7-19/h1-15H,16H2,(H,23,24)/b13-10+
InChIKeyJBXNRNJAHZPSBF-JLHYYAGUSA-N
MW378.45 g/mol
LogP3.24
Rot. Bonds6

About (E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978977) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978977
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3S/c24-21(13-10-17-5-4-14-22-15-17)23-16-18-8-11-20(12-9-18)27(25,26)19-6-2-1-3-7-19/h1-15H,16H2,(H,23,24)/b13-10+
InChIKeyJBXNRNJAHZPSBF-JLHYYAGUSA-N
XLogP3.24
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 70978977) is (E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is JBXNRNJAHZPSBF-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-21(13-10-17-5-4-14-22-15-17)23-16-18-8-11-20(12-9-18)27(25,26)19-6-2-1-3-7-19/h1-15H,16H2,(H,23,24)/b13-10+.
What are the key properties of (E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 378.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).