(6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde

C20H18BrNO3S — CID 101466239

IUPAC(6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde
SMILESC=C1C=C(C=O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO3S/c1-14-3-9-19(10-4-14)26(24,25)22-12-16(13-23)11-15(2)20(22)17-5-7-18(21)8-6-17/h3-11,13,20H,2,12H2,1H3/t20-/m0/s1
InChIKeyRDHRGEKFIYGSEG-FQEVSTJZSA-N
MW432.34 g/mol
LogP4.18
Rot. Bonds4

About (6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde

(6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde (PubChem CID 101466239) has the molecular formula C20H18BrNO3S and a molecular weight of 432.34 g/mol. Its IUPAC name is (6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde.

Molecular Properties

Compound Name(6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde
PubChem CID101466239
Molecular FormulaC20H18BrNO3S
Molecular Weight432.34 g/mol
Exact Mass431.02
IUPAC Name(6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde
SMILESC=C1C=C(C=O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO3S/c1-14-3-9-19(10-4-14)26(24,25)22-12-16(13-23)11-15(2)20(22)17-5-7-18(21)8-6-17/h3-11,13,20H,2,12H2,1H3/t20-/m0/s1
InChIKeyRDHRGEKFIYGSEG-FQEVSTJZSA-N
XLogP4.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
CID 102055855
2,4-bis(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682679
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554106
(1R)-2-(4-bromophenyl)sulfonyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554107
(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 139091569
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141036
(1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567915
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
4-(4-bromophenyl)sulfonyl-2-(4-methylphenyl)morpholine
CID 110326570

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde?
The IUPAC name of (6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde (CID 101466239) is (6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde.
What is the SMILES notation for (6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde?
The canonical SMILES for (6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde is C=C1C=C(C=O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde?
The InChIKey is RDHRGEKFIYGSEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18BrNO3S/c1-14-3-9-19(10-4-14)26(24,25)22-12-16(13-23)11-15(2)20(22)17-5-7-18(21)8-6-17/h3-11,13,20H,2,12H2,1H3/t20-/m0/s1.
What are the key properties of (6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde?
(6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde has a molecular weight of 432.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde is sourced from PubChem (CID 101466239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).