methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate

C20H23NO5S — CID 101128455

IUPACmethyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)N(S(=O)(=O)c3ccccc3C)[C@@H]1CC(C)=C(C)C2
InChIInChI=1S/C20H23NO5S/c1-13-7-5-6-8-16(13)27(24,25)21-17-11-14(2)15(3)12-20(17,19(23)26-4)10-9-18(21)22/h5-10,17H,11-12H2,1-4H3/t17-,20-/m1/s1
InChIKeyPKAYXACEYWKBTM-YLJYHZDGSA-N
MW389.47 g/mol
LogP2.74
Rot. Bonds3

About methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate

methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate (PubChem CID 101128455) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate
PubChem CID101128455
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)N(S(=O)(=O)c3ccccc3C)[C@@H]1CC(C)=C(C)C2
InChIInChI=1S/C20H23NO5S/c1-13-7-5-6-8-16(13)27(24,25)21-17-11-14(2)15(3)12-20(17,19(23)26-4)10-9-18(21)22/h5-10,17H,11-12H2,1-4H3/t17-,20-/m1/s1
InChIKeyPKAYXACEYWKBTM-YLJYHZDGSA-N
XLogP2.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
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methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
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N,3-dimethyl-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxamide
CID 106150904
(3S,4S)-3-ethyl-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonylazetidin-2-one
CID 67940826
[3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol
CID 175498696
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate
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2-methylbenzenesulfonamide
CID 6924

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate?
The IUPAC name of methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate (CID 101128455) is methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate is COC(=O)[C@@]12C=CC(=O)N(S(=O)(=O)c3ccccc3C)[C@@H]1CC(C)=C(C)C2.
What is the InChIKey of methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate?
The InChIKey is PKAYXACEYWKBTM-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13-7-5-6-8-16(13)27(24,25)21-17-11-14(2)15(3)12-20(17,19(23)26-4)10-9-18(21)22/h5-10,17H,11-12H2,1-4H3/t17-,20-/m1/s1.
What are the key properties of methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate?
methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate is sourced from PubChem (CID 101128455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).