3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine

C21H21NO2S — CID 132937595

IUPAC3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine
SMILESC=C1CC(/C=C/c2ccccc2)=CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H21NO2S/c1-17-8-12-21(13-9-17)25(23,24)22-15-18(2)14-20(16-22)11-10-19-6-4-3-5-7-19/h3-13,16H,2,14-15H2,1H3/b11-10+
InChIKeyFICVQQIXFUUZQW-ZHACJKMWSA-N
MW351.47 g/mol
LogP4.54
Rot. Bonds4

About 3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine

3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine (PubChem CID 132937595) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine.

Molecular Properties

Compound Name3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine
PubChem CID132937595
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine
SMILESC=C1CC(/C=C/c2ccccc2)=CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H21NO2S/c1-17-8-12-21(13-9-17)25(23,24)22-15-18(2)14-20(16-22)11-10-19-6-4-3-5-7-19/h3-13,16H,2,14-15H2,1H3/b11-10+
InChIKeyFICVQQIXFUUZQW-ZHACJKMWSA-N
XLogP4.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 135054306
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)-2,4-dihydropyridine
CID 132937584
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 170172684
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
CID 134926258
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2,3-diphenylpyrrolidine
CID 131848674
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine?
The IUPAC name of 3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine (CID 132937595) is 3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine.
What is the SMILES notation for 3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine?
The canonical SMILES for 3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine is C=C1CC(/C=C/c2ccccc2)=CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine?
The InChIKey is FICVQQIXFUUZQW-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-17-8-12-21(13-9-17)25(23,24)22-15-18(2)14-20(16-22)11-10-19-6-4-3-5-7-19/h3-13,16H,2,14-15H2,1H3/b11-10+.
What are the key properties of 3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine?
3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine has a molecular weight of 351.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,4-dihydropyridine is sourced from PubChem (CID 132937595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).