methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate

C18H19NO6S — CID 11417564

IUPACmethyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
SMILESCOC(=O)C12C=CC(=O)CC1CCN(S(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C18H19NO6S/c1-12-3-5-15(6-4-12)26(23,24)19-10-8-13-11-14(20)7-9-18(13,16(19)21)17(22)25-2/h3-7,9,13H,8,10-11H2,1-2H3
InChIKeyKJKAYMMAYIWKBA-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.22
Rot. Bonds3

About methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate

methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate (PubChem CID 11417564) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
PubChem CID11417564
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
SMILESCOC(=O)C12C=CC(=O)CC1CCN(S(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C18H19NO6S/c1-12-3-5-15(6-4-12)26(23,24)19-10-8-13-11-14(20)7-9-18(13,16(19)21)17(22)25-2/h3-7,9,13H,8,10-11H2,1-2H3
InChIKeyKJKAYMMAYIWKBA-UHFFFAOYSA-N
XLogP1.22
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Allyl 3-methyl-2-oxo-1-tosylpiperidine-3-carboxylate
CID 53495103
Ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 138595257
methyl (4aS,5S,8aR)-5-methoxy-1-(4-methylphenyl)sulfonyl-2,7-dioxo-5,6,8,8a-tetrahydroquinoline-4a-carboxylate
CID 139090340
dimethyl (4R)-4-methyl-1-(4-methylphenyl)sulfonyl-2-oxoazocane-5,5-dicarboxylate
CID 162403675
Ethyl 3-deuterio-1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 162407667
methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]propanoate
CID 11025593
methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
CID 58333347
2-(4-tert-butylphenyl)sulfonyl-8a-(ethoxymethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 59214045
methyl 2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
CID 59214093
methyl 7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
CID 67096911
methyl (7R)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
CID 67096912
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate (CID 11417564) is methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate is COC(=O)C12C=CC(=O)CC1CCN(S(=O)(=O)c1ccc(C)cc1)C2=O.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?
The InChIKey is KJKAYMMAYIWKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-12-3-5-15(6-4-12)26(23,24)19-10-8-13-11-14(20)7-9-18(13,16(19)21)17(22)25-2/h3-7,9,13H,8,10-11H2,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?
methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 11417564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).