methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate

C12H16N2O4S — CID 61456955

IUPACmethyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CCCc2cc(N)ccc21
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)8-19(16,17)14-6-2-3-9-7-10(13)4-5-11(9)14/h4-5,7H,2-3,6,8,13H2,1H3
InChIKeyLNPAOKCYKTWANU-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.52
Rot. Bonds3

About methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate

methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate (PubChem CID 61456955) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate
PubChem CID61456955
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CCCc2cc(N)ccc21
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)8-19(16,17)14-6-2-3-9-7-10(13)4-5-11(9)14/h4-5,7H,2-3,6,8,13H2,1H3
InChIKeyLNPAOKCYKTWANU-UHFFFAOYSA-N
XLogP0.52
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate
CID 61457045
6-amino-N,N-diethyl-3,4-dihydro-2H-quinoline-1-sulfonamide
CID 28783515
ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate
CID 102662175
ethyl 2-(6-amino-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 60735402
1-(methoxycarbonylsulfamoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 114462048
1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43142373
1-(3-methylbutylsulfonyl)-2,3-dihydroindol-5-amine
CID 55262070
1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-amine
CID 16642538
ethyl N-[(7-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]carbamate
CID 114461698
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3,5-dimethoxybenzamide
CID 27656111
methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]acetate
CID 116650191
1-(bromomethylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline
CID 83093286

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate?
The IUPAC name of methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate (CID 61456955) is methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate.
What is the SMILES notation for methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate?
The canonical SMILES for methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CCCc2cc(N)ccc21.
What is the InChIKey of methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate?
The InChIKey is LNPAOKCYKTWANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-12(15)8-19(16,17)14-6-2-3-9-7-10(13)4-5-11(9)14/h4-5,7H,2-3,6,8,13H2,1H3.
What are the key properties of methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate?
methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate has a molecular weight of 284.34 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]acetate is sourced from PubChem (CID 61456955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).