methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate

C16H19NO4S — CID 11558807

IUPACmethyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESC=C[C@@H]1C=CC[C@@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-4-13-6-5-7-15(16(18)21-3)17(13)22(19,20)14-10-8-12(2)9-11-14/h4-6,8-11,13,15H,1,7H2,2-3H3/t13-,15+/m1/s1
InChIKeyVPYZOQNZWWDTOU-HIFRSBDPSA-N
MW321.40 g/mol
LogP2.04
Rot. Bonds4

About methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate

methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 11558807) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID11558807
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namemethyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESC=C[C@@H]1C=CC[C@@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-4-13-6-5-7-15(16(18)21-3)17(13)22(19,20)14-10-8-12(2)9-11-14/h4-6,8-11,13,15H,1,7H2,2-3H3/t13-,15+/m1/s1
InChIKeyVPYZOQNZWWDTOU-HIFRSBDPSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Biphenylsulfonamide carboxylate, 15
CID 24901483
Methyl 1,4-bis[(4-methylphenyl)sulfonyl]piperazine-2-carboxylate
CID 3235736
Ethyl 1,4-bis[(4-methylphenyl)sulfonyl]-2-piperazinecarboxylate
CID 2974596
methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
Methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)pentanoate
CID 16746544
3-Methyl-2-(5-methylene-1,1-dioxo-3,4-dihydro-1,2-benzothiazepin-2-yl)butanoic acid methyl ester
CID 16746545
Methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)propanoate
CID 16746548
2-(7-Fluoro-5-methylene-1,1-dioxo-3,4-dihydro-1,2-benzothiazepin-2-yl)-3-methylbutanoic acid methyl ester
CID 16746549
ethyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384061

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 11558807) is methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is C=C[C@@H]1C=CC[C@@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is VPYZOQNZWWDTOU-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-13-6-5-7-15(16(18)21-3)17(13)22(19,20)14-10-8-12(2)9-11-14/h4-6,8-11,13,15H,1,7H2,2-3H3/t13-,15+/m1/s1.
What are the key properties of methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-6-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 11558807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).