ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate

C17H21NO5S — CID 10948126

IUPACethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)C(=O)C(C)=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO5S/c1-5-23-17(20)15-13(4)16(19)12(3)10-18(15)24(21,22)14-8-6-11(2)7-9-14/h6-10,13,15H,5H2,1-4H3/t13-,15+/m1/s1
InChIKeyFJIDGDIGRNXKOW-HIFRSBDPSA-N
MW351.42 g/mol
LogP2.04
Rot. Bonds4

About ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate

ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate (PubChem CID 10948126) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
PubChem CID10948126
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Nameethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)C(=O)C(C)=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO5S/c1-5-23-17(20)15-13(4)16(19)12(3)10-18(15)24(21,22)14-8-6-11(2)7-9-14/h6-10,13,15H,5H2,1-4H3/t13-,15+/m1/s1
InChIKeyFJIDGDIGRNXKOW-HIFRSBDPSA-N
XLogP2.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
ethyl (5R)-5-fluoro-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 176439062
ethyl 1-(4-methylphenyl)sulfonyl-4-[(Z)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11749250
Ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 3821883
Ethyl 1-[4-(difluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541720
ethyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541814
Propan-2-yl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541834
ethyl (2S)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541884
ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15524515
Ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 73089018
Ethyl (2S)-1,2,3,4-tetrahydro-1-((4-methylphenyl)sulfonyl)-4-oxo-2-pyridinecarboxylate
CID 100954298

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate (CID 10948126) is ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C)C(=O)C(C)=CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
The InChIKey is FJIDGDIGRNXKOW-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-5-23-17(20)15-13(4)16(19)12(3)10-18(15)24(21,22)14-8-6-11(2)7-9-14/h6-10,13,15H,5H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate?
ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate is sourced from PubChem (CID 10948126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).