[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate

C19H18N2O5S — CID 46633610

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate
SMILESO=C1CCc2cc(S(=O)(=O)Oc3ccc(N4CCCC4=O)cc3)ccc2N1
InChIInChI=1S/C19H18N2O5S/c22-18-10-3-13-12-16(8-9-17(13)20-18)27(24,25)26-15-6-4-14(5-7-15)21-11-1-2-19(21)23/h4-9,12H,1-3,10-11H2,(H,20,22)
InChIKeyYHRFMEQTHPVTPI-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.47
Rot. Bonds4

About [4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate

[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate (PubChem CID 46633610) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate
PubChem CID46633610
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate
SMILESO=C1CCc2cc(S(=O)(=O)Oc3ccc(N4CCCC4=O)cc3)ccc2N1
InChIInChI=1S/C19H18N2O5S/c22-18-10-3-13-12-16(8-9-17(13)20-18)27(24,25)26-15-6-4-14(5-7-15)21-11-1-2-19(21)23/h4-9,12H,1-3,10-11H2,(H,20,22)
InChIKeyYHRFMEQTHPVTPI-UHFFFAOYSA-N
XLogP2.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.47
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-ethoxybenzenesulfonate
CID 31112479
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
CID 24622330
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510842
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate
CID 26542625
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
(2-oxo-3,4-dihydro-1H-quinolin-7-yl) benzenesulfonate
CID 131868830
(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 2817313
6-[(1S,2S)-2-hydroxycyclopentyl]oxy-3,4-dihydro-1H-quinolin-2-one
CID 93346628
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2,4-difluorobenzenesulfonate
CID 18148741
6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 3648361
N-(4-methoxyphenyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3239722

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate (CID 46633610) is [4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate is O=C1CCc2cc(S(=O)(=O)Oc3ccc(N4CCCC4=O)cc3)ccc2N1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate?
The InChIKey is YHRFMEQTHPVTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c22-18-10-3-13-12-16(8-9-17(13)20-18)27(24,25)26-15-6-4-14(5-7-15)21-11-1-2-19(21)23/h4-9,12H,1-3,10-11H2,(H,20,22).
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate has a molecular weight of 386.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate is sourced from PubChem (CID 46633610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).