2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C22H25NO4S — CID 71575548

IUPAC2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H25NO4S/c1-23-14-12-20(18-6-4-3-5-7-18)21(16-23)22(24)27-15-13-17-8-10-19(11-9-17)28(2,25)26/h3-11H,12-16H2,1-2H3
InChIKeyKBFDMWOMIBRCFI-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.97
Rot. Bonds6

About 2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 71575548) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID71575548
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H25NO4S/c1-23-14-12-20(18-6-4-3-5-7-18)21(16-23)22(24)27-15-13-17-8-10-19(11-9-17)28(2,25)26/h3-11H,12-16H2,1-2H3
InChIKeyKBFDMWOMIBRCFI-UHFFFAOYSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylsulfanylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71575453
(1R,5S)-methyl 8-methyl-3-(4-(methylsulfonyl)phenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628107
Benzenemethanol, alpha-((methyl(phenylmethyl)amino)methyl)-4-(methylsulfonyl)-, (Z)-2-butenedioate (1:1)
CID 6446294
2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71575121
2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium
CID 11541333
[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
CID 18768689
2-[4-Acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium
CID 69568846
[3-(4-Fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
CID 73462508
2-(1-Methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
CID 139966206
2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
CID 10231858
ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate
CID 11316541
[3-(Dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride
CID 20788697

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of 2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 71575548) is 2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for 2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is KBFDMWOMIBRCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-23-14-12-20(18-6-4-3-5-7-18)21(16-23)22(24)27-15-13-17-8-10-19(11-9-17)28(2,25)26/h3-11H,12-16H2,1-2H3.
What are the key properties of 2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 71575548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).