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

C22H20N2O4S — CID 70978396

IUPAC(E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1C
InChIInChI=1S/C22H20N2O4S/c1-16-14-20(10-11-21(16)28-2)29(26,27)19-8-6-18(7-9-19)24-22(25)12-5-17-4-3-13-23-15-17/h3-15H,1-2H3,(H,24,25)/b12-5+
InChIKeyCOGURPDYDKOOBB-LFYBBSHMSA-N
MW408.48 g/mol
LogP3.88
Rot. Bonds6

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

(E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978396) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978396
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1C
InChIInChI=1S/C22H20N2O4S/c1-16-14-20(10-11-21(16)28-2)29(26,27)19-8-6-18(7-9-19)24-22(25)12-5-17-4-3-13-23-15-17/h3-15H,1-2H3,(H,24,25)/b12-5+
InChIKeyCOGURPDYDKOOBB-LFYBBSHMSA-N
XLogP3.88
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978396) is (E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is COc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1C.
What is the InChIKey of (E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is COGURPDYDKOOBB-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-16-14-20(10-11-21(16)28-2)29(26,27)19-8-6-18(7-9-19)24-22(25)12-5-17-4-3-13-23-15-17/h3-15H,1-2H3,(H,24,25)/b12-5+.
What are the key properties of (E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 408.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).