4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid

C19H17ClN2O4S — CID 58215306

IUPAC4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid
SMILESO=C1CC(N2CCCc3cc(Cl)ccc32)C(=O)N1c1ccc(S(=O)O)cc1
InChIInChI=1S/C19H17ClN2O4S/c20-13-3-8-16-12(10-13)2-1-9-21(16)17-11-18(23)22(19(17)24)14-4-6-15(7-5-14)27(25)26/h3-8,10,17H,1-2,9,11H2,(H,25,26)
InChIKeyKQFHYTVHKAUBMG-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.01
Rot. Bonds3

About 4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid

4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid (PubChem CID 58215306) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid
PubChem CID58215306
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid
SMILESO=C1CC(N2CCCc3cc(Cl)ccc32)C(=O)N1c1ccc(S(=O)O)cc1
InChIInChI=1S/C19H17ClN2O4S/c20-13-3-8-16-12(10-13)2-1-9-21(16)17-11-18(23)22(19(17)24)14-4-6-15(7-5-14)27(25)26/h3-8,10,17H,1-2,9,11H2,(H,25,26)
InChIKeyKQFHYTVHKAUBMG-UHFFFAOYSA-N
XLogP3.01
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid?
The IUPAC name of 4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid (CID 58215306) is 4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid.
What is the SMILES notation for 4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid?
The canonical SMILES for 4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid is O=C1CC(N2CCCc3cc(Cl)ccc32)C(=O)N1c1ccc(S(=O)O)cc1.
What is the InChIKey of 4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid?
The InChIKey is KQFHYTVHKAUBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c20-13-3-8-16-12(10-13)2-1-9-21(16)17-11-18(23)22(19(17)24)14-4-6-15(7-5-14)27(25)26/h3-8,10,17H,1-2,9,11H2,(H,25,26).
What are the key properties of 4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid?
4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid has a molecular weight of 404.88 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzenesulfinic acid is sourced from PubChem (CID 58215306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).