[(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate

C18H23NO6S — CID 56651485

IUPAC[(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)N2[C@@H](O)C=CC(=O)[C@@H]2COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H23NO6S/c1-12-5-7-13(8-6-12)26(23,24)19-14(15(20)9-10-16(19)21)11-25-17(22)18(2,3)4/h5-10,14,16,21H,11H2,1-4H3/t14-,16-/m0/s1
InChIKeyWUCULLPATJZSTD-HOCLYGCPSA-N
MW381.45 g/mol
LogP1.40
Rot. Bonds4

About [(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate

[(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 56651485) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is [(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID56651485
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name[(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)N2[C@@H](O)C=CC(=O)[C@@H]2COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H23NO6S/c1-12-5-7-13(8-6-12)26(23,24)19-14(15(20)9-10-16(19)21)11-25-17(22)18(2,3)4/h5-10,14,16,21H,11H2,1-4H3/t14-,16-/m0/s1
InChIKeyWUCULLPATJZSTD-HOCLYGCPSA-N
XLogP1.40
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 102480024
2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
CID 15206931
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
(1R,5S)-8-(4-methylphenyl)sulfonyl-6-oxa-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 10945797
(2S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-iodo-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-one
CID 56651489
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330847
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate (CID 56651485) is [(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate is Cc1ccc(S(=O)(=O)N2[C@@H](O)C=CC(=O)[C@@H]2COC(=O)C(C)(C)C)cc1.
What is the InChIKey of [(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WUCULLPATJZSTD-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-12-5-7-13(8-6-12)26(23,24)19-14(15(20)9-10-16(19)21)11-25-17(22)18(2,3)4/h5-10,14,16,21H,11H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of [(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate?
[(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 381.45 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 56651485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).