ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate

C20H22N2O4S — CID 51359084

IUPACethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccncc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H22N2O4S/c1-3-26-20(23)17-6-9-19(16-10-12-21-13-11-16)22(14-17)27(24,25)18-7-4-15(2)5-8-18/h4-8,10-13,19H,3,9,14H2,1-2H3/t19-/m0/s1
InChIKeyZFESVAUSMXSORV-IBGZPJMESA-N
MW386.47 g/mol
LogP3.02
Rot. Bonds5

About ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 51359084) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID51359084
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccncc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H22N2O4S/c1-3-26-20(23)17-6-9-19(16-10-12-21-13-11-16)22(14-17)27(24,25)18-7-4-15(2)5-8-18/h4-8,10-13,19H,3,9,14H2,1-2H3/t19-/m0/s1
InChIKeyZFESVAUSMXSORV-IBGZPJMESA-N
XLogP3.02
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055
ethyl 1-(4-methylphenyl)sulfonyl-2-(1H-pyrrol-2-yl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101242783
ethyl 1-(4-methylphenyl)sulfonyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101242785
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469231
ethyl (2R)-2-(4-isocyanophenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 162693822
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656355
ethyl 2-phenyl-1-(2-trimethylsilylethylsulfonyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610189
1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
ethyl (2S,6S)-6-ethyl-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610202
(2R)-1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469236
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
(2S)-2-(4-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102704

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 51359084) is ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccncc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is ZFESVAUSMXSORV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-26-20(23)17-6-9-19(16-10-12-21-13-11-16)22(14-17)27(24,25)18-7-4-15(2)5-8-18/h4-8,10-13,19H,3,9,14H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 51359084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).