methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate

C24H27NO4S — CID 101196574

IUPACmethyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate
SMILESCOC(=O)C/C(=C/C1C=CC(C)N(S(=O)(=O)c2ccc(C)cc2)C1)c1ccccc1
InChIInChI=1S/C24H27NO4S/c1-18-9-13-23(14-10-18)30(27,28)25-17-20(12-11-19(25)2)15-22(16-24(26)29-3)21-7-5-4-6-8-21/h4-15,19-20H,16-17H2,1-3H3/b22-15-
InChIKeyOAZFMHNWHROESA-JCMHNJIXSA-N
MW425.55 g/mol
LogP4.21
Rot. Bonds6

About methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate

methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate (PubChem CID 101196574) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate
PubChem CID101196574
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Namemethyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate
SMILESCOC(=O)C/C(=C/C1C=CC(C)N(S(=O)(=O)c2ccc(C)cc2)C1)c1ccccc1
InChIInChI=1S/C24H27NO4S/c1-18-9-13-23(14-10-18)30(27,28)25-17-20(12-11-19(25)2)15-22(16-24(26)29-3)21-7-5-4-6-8-21/h4-15,19-20H,16-17H2,1-3H3/b22-15-
InChIKeyOAZFMHNWHROESA-JCMHNJIXSA-N
XLogP4.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
[(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
CID 15343427
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
methyl (2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-4-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 177452495
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
2-chloro-1-[5-methyl-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethanone
CID 17371182
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate?
The IUPAC name of methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate (CID 101196574) is methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate.
What is the SMILES notation for methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate?
The canonical SMILES for methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate is COC(=O)C/C(=C/C1C=CC(C)N(S(=O)(=O)c2ccc(C)cc2)C1)c1ccccc1.
What is the InChIKey of methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate?
The InChIKey is OAZFMHNWHROESA-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-18-9-13-23(14-10-18)30(27,28)25-17-20(12-11-19(25)2)15-22(16-24(26)29-3)21-7-5-4-6-8-21/h4-15,19-20H,16-17H2,1-3H3/b22-15-.
What are the key properties of methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate?
methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate has a molecular weight of 425.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[6-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-3-phenylbut-3-enoate is sourced from PubChem (CID 101196574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).