(2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C18H18N2O5S — CID 2485036

IUPAC(2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C18H18N2O5S/c19-17(21)12-25-18(22)14-6-3-8-15(11-14)26(23,24)20-10-4-7-13-5-1-2-9-16(13)20/h1-3,5-6,8-9,11H,4,7,10,12H2,(H2,19,21)
InChIKeyXXAODJBLMPDYOL-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.47
Rot. Bonds5

About (2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

(2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 2485036) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID2485036
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C18H18N2O5S/c19-17(21)12-25-18(22)14-6-3-8-15(11-14)26(23,24)20-10-4-7-13-5-1-2-9-16(13)20/h1-3,5-6,8-9,11H,4,7,10,12H2,(H2,19,21)
InChIKeyXXAODJBLMPDYOL-UHFFFAOYSA-N
XLogP1.47
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
2-({[2-Methyl-5-(morpholin-4-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid
CID 1251752
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
(2-oxo-1H-quinolin-4-yl) 4-(dimethylsulfamoyl)benzoate
CID 2093655
[2-(Carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2116226
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2332636
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2332648
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338052

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 2485036) is (2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is XXAODJBLMPDYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c19-17(21)12-25-18(22)14-6-3-8-15(11-14)26(23,24)20-10-4-7-13-5-1-2-9-16(13)20/h1-3,5-6,8-9,11H,4,7,10,12H2,(H2,19,21).
What are the key properties of (2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
(2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 374.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2485036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).