(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate

C20H22N2O5S — CID 71898874

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1C
InChIInChI=1S/C20H22N2O5S/c1-13-4-7-17(10-14(13)2)28(25,26)22(3)12-20(24)27-16-6-8-18-15(11-16)5-9-19(23)21-18/h4,6-8,10-11H,5,9,12H2,1-3H3,(H,21,23)
InChIKeyDQWNLLGYTNASAT-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.41
Rot. Bonds5

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate (PubChem CID 71898874) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate
PubChem CID71898874
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1C
InChIInChI=1S/C20H22N2O5S/c1-13-4-7-17(10-14(13)2)28(25,26)22(3)12-20(24)27-16-6-8-18-15(11-16)5-9-19(23)21-18/h4,6-8,10-11H,5,9,12H2,1-3H3,(H,21,23)
InChIKeyDQWNLLGYTNASAT-UHFFFAOYSA-N
XLogP2.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 7419991
N-(3,4-dimethylphenyl)-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282133
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 18226763
2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]-N,N-bis(2-methylpropyl)acetamide
CID 20862469
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8797974
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) hexanoate
CID 47140803
N-[(4-fluorophenyl)methyl]-2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]acetamide
CID 20862475
N-[(3-methoxyphenyl)methyl]-2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]acetamide
CID 20862474
N-(2,4-dimethylphenyl)-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282131
N-(4-methoxyphenyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3239722
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]acetamide
CID 3241444
N-(2,3-dimethylcyclohexyl)-2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]acetamide
CID 20862480

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate (CID 71898874) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1C.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is DQWNLLGYTNASAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13-4-7-17(10-14(13)2)28(25,26)22(3)12-20(24)27-16-6-8-18-15(11-16)5-9-19(23)21-18/h4,6-8,10-11H,5,9,12H2,1-3H3,(H,21,23).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 402.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 71898874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).