(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate

C17H17NO5S — CID 31112479

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C17H17NO5S/c1-2-22-13-4-7-15(8-5-13)24(20,21)23-14-6-9-16-12(11-14)3-10-17(19)18-16/h4-9,11H,2-3,10H2,1H3,(H,18,19)
InChIKeyOTSYWENTTRHLJO-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.74
Rot. Bonds5

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate (PubChem CID 31112479) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate
PubChem CID31112479
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C17H17NO5S/c1-2-22-13-4-7-15(8-5-13)24(20,21)23-14-6-9-16-12(11-14)3-10-17(19)18-16/h4-9,11H,2-3,10H2,1H3,(H,18,19)
InChIKeyOTSYWENTTRHLJO-UHFFFAOYSA-N
XLogP2.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate
CID 18148740
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
CID 24622330
(2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate
CID 131868830
4-ethoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 27652443
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
2-(4-ethoxyphenoxy)ethyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 17483624
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate
CID 18148741
naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate
CID 46633610
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8797974
ethyl 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]propanoate
CID 12821880
6-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 70558157

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate (CID 31112479) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate is CCOc1ccc(S(=O)(=O)Oc2ccc3c(c2)CCC(=O)N3)cc1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate?
The InChIKey is OTSYWENTTRHLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-2-22-13-4-7-15(8-5-13)24(20,21)23-14-6-9-16-12(11-14)3-10-17(19)18-16/h4-9,11H,2-3,10H2,1H3,(H,18,19).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-ethoxybenzenesulfonate has a molecular weight of 347.39 g/mol, XLogP of 2.74, 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) 4-ethoxybenzenesulfonate is sourced from PubChem (CID 31112479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).