(E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C21H18N2O3S — CID 70978354

IUPAC(E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccccc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C21H18N2O3S/c1-16-5-2-3-7-20(16)27(25,26)19-11-9-18(10-12-19)23-21(24)13-8-17-6-4-14-22-15-17/h2-15H,1H3,(H,23,24)/b13-8+
InChIKeyJRHNNDXLKLNQED-MDWZMJQESA-N
MW378.45 g/mol
LogP3.87
Rot. Bonds5

About (E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978354) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978354
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccccc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C21H18N2O3S/c1-16-5-2-3-7-20(16)27(25,26)19-11-9-18(10-12-19)23-21(24)13-8-17-6-4-14-22-15-17/h2-15H,1H3,(H,23,24)/b13-8+
InChIKeyJRHNNDXLKLNQED-MDWZMJQESA-N
XLogP3.87
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.87
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-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978354) is (E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is Cc1ccccc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is JRHNNDXLKLNQED-MDWZMJQESA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-16-5-2-3-7-20(16)27(25,26)19-11-9-18(10-12-19)23-21(24)13-8-17-6-4-14-22-15-17/h2-15H,1H3,(H,23,24)/b13-8+.
What are the key properties of (E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 378.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).