(3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine

C22H24INO2S — CID 134953214

IUPAC(3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine
SMILESCC1=CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1cc(C)cc(C)c1
InChIInChI=1S/C22H24INO2S/c1-15-5-7-20(8-6-15)27(25,26)24-10-9-18(4)21(14-24)22(23)19-12-16(2)11-17(3)13-19/h5-9,11-13H,10,14H2,1-4H3/b22-21+
InChIKeyVROZFJGIINAZIX-QURGRASLSA-N
MW493.41 g/mol
LogP5.41
Rot. Bonds3

About (3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine

(3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine (PubChem CID 134953214) has the molecular formula C22H24INO2S and a molecular weight of 493.41 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine
PubChem CID134953214
Molecular FormulaC22H24INO2S
Molecular Weight493.41 g/mol
Exact Mass493.06
IUPAC Name(3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine
SMILESCC1=CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1cc(C)cc(C)c1
InChIInChI=1S/C22H24INO2S/c1-15-5-7-20(8-6-15)27(25,26)24-10-9-18(4)21(14-24)22(23)19-12-16(2)11-17(3)13-19/h5-9,11-13H,10,14H2,1-4H3/b22-21+
InChIKeyVROZFJGIINAZIX-QURGRASLSA-N
XLogP5.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
The IUPAC name of (3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine (CID 134953214) is (3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine.
What is the SMILES notation for (3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
The canonical SMILES for (3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine is CC1=CCN(S(=O)(=O)c2ccc(C)cc2)C/C1=C(\I)c1cc(C)cc(C)c1.
What is the InChIKey of (3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
The InChIKey is VROZFJGIINAZIX-QURGRASLSA-N. The full InChI is InChI=1S/C22H24INO2S/c1-15-5-7-20(8-6-15)27(25,26)24-10-9-18(4)21(14-24)22(23)19-12-16(2)11-17(3)13-19/h5-9,11-13H,10,14H2,1-4H3/b22-21+.
What are the key properties of (3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
(3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine has a molecular weight of 493.41 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine is sourced from PubChem (CID 134953214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).