methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate

C19H20ClNO5S — CID 101363021

IUPACmethyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)N(S(=O)(=O)c3cccc(Cl)c3)[C@@H]1CC(C)=C(C)C2
InChIInChI=1S/C19H20ClNO5S/c1-12-9-16-19(11-13(12)2,18(23)26-3)8-7-17(22)21(16)27(24,25)15-6-4-5-14(20)10-15/h4-8,10,16H,9,11H2,1-3H3/t16-,19-/m1/s1
InChIKeyMNYPRUHVHFESPK-VQIMIIECSA-N
MW409.89 g/mol
LogP3.09
Rot. Bonds3

About methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate

methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate (PubChem CID 101363021) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate
PubChem CID101363021
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Namemethyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)N(S(=O)(=O)c3cccc(Cl)c3)[C@@H]1CC(C)=C(C)C2
InChIInChI=1S/C19H20ClNO5S/c1-12-9-16-19(11-13(12)2,18(23)26-3)8-7-17(22)21(16)27(24,25)15-6-4-5-14(20)10-15/h4-8,10,16H,9,11H2,1-3H3/t16-,19-/m1/s1
InChIKeyMNYPRUHVHFESPK-VQIMIIECSA-N
XLogP3.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4aS,8aR)-6,7-dimethyl-1-(2-methylphenyl)sulfonyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate
CID 101128455
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
8-(3-chlorophenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
CID 122255566
methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
CID 10950243
1-(3-chlorophenyl)sulfonyl-3-cyclohexylsulfonylazetidine
CID 90594008
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
N-benzyl-2-[1-(3-chlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 22064876
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid
CID 22324526
methyl 2-(3-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 110656859
methyl 4-(3-aminophenyl)-1-chloro-5-methylcyclohexa-2,4-diene-1-carboxylate
CID 67066037
2-(3-chlorophenyl)sulfonyl-7-methoxy-3-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 91479133

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate?
The IUPAC name of methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate (CID 101363021) is methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate is COC(=O)[C@@]12C=CC(=O)N(S(=O)(=O)c3cccc(Cl)c3)[C@@H]1CC(C)=C(C)C2.
What is the InChIKey of methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate?
The InChIKey is MNYPRUHVHFESPK-VQIMIIECSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-12-9-16-19(11-13(12)2,18(23)26-3)8-7-17(22)21(16)27(24,25)15-6-4-5-14(20)10-15/h4-8,10,16H,9,11H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate?
methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate has a molecular weight of 409.89 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR)-1-(3-chlorophenyl)sulfonyl-6,7-dimethyl-2-oxo-8,8a-dihydro-5H-quinoline-4a-carboxylate is sourced from PubChem (CID 101363021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).