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

C15H19NO7S2 — CID 135074084

IUPACmethyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1OS(C)(=O)=O
InChIInChI=1S/C15H19NO7S2/c1-11-4-6-12(7-5-11)25(20,21)16-9-8-13(15(17)22-2)14(10-16)23-24(3,18)19/h4-8,14H,9-10H2,1-3H3
InChIKeyOTJGJWHNWBPUMZ-UHFFFAOYSA-N
MW389.45 g/mol
LogP0.44
Rot. Bonds5

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

methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 135074084) has the molecular formula C15H19NO7S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID135074084
Molecular FormulaC15H19NO7S2
Molecular Weight389.45 g/mol
Exact Mass389.06
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1OS(C)(=O)=O
InChIInChI=1S/C15H19NO7S2/c1-11-4-6-12(7-5-11)25(20,21)16-9-8-13(15(17)22-2)14(10-16)23-24(3,18)19/h4-8,14H,9-10H2,1-3H3
InChIKeyOTJGJWHNWBPUMZ-UHFFFAOYSA-N
XLogP0.44
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 25149966
methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 24895523
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate
CID 11246192
methyl 4-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonyl]benzoate
CID 155664870
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate (CID 135074084) is methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate is COC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)CC1OS(C)(=O)=O.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is OTJGJWHNWBPUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7S2/c1-11-4-6-12(7-5-11)25(20,21)16-9-8-13(15(17)22-2)14(10-16)23-24(3,18)19/h4-8,14H,9-10H2,1-3H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 135074084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).