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

C23H27NO4S — CID 71575121

IUPAC2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H27NO4S/c1-3-24-15-13-21(19-7-5-4-6-8-19)22(17-24)23(25)28-16-14-18-9-11-20(12-10-18)29(2,26)27/h4-12H,3,13-17H2,1-2H3
InChIKeyUOOIYJHATAFOGL-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.36
Rot. Bonds7

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

2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 71575121) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID71575121
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H27NO4S/c1-3-24-15-13-21(19-7-5-4-6-8-19)22(17-24)23(25)28-16-14-18-9-11-20(12-10-18)29(2,26)27/h4-12H,3,13-17H2,1-2H3
InChIKeyUOOIYJHATAFOGL-UHFFFAOYSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 5-O-[2-(4-methoxyphenyl)ethyl] 4-phenyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 71575334
ethyl 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71574271
ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691446
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 91318205
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(4-methylsulfonylphenyl)acetamide;hydrochloride
CID 44827099
2-benzhydryloxyethyl 4-methylsulfonylbenzoate
CID 31523676
1-ethyl-4-methylsulfonylbenzene
CID 143759723
2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 1124170
2-phenylethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764337
4-(4-methylsulfonylphenyl)butanamide
CID 66848825

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of 2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 71575121) is 2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for 2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is UOOIYJHATAFOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-3-24-15-13-21(19-7-5-4-6-8-19)22(17-24)23(25)28-16-14-18-9-11-20(12-10-18)29(2,26)27/h4-12H,3,13-17H2,1-2H3.
What are the key properties of 2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 3.36, 7 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-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 71575121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).