2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione

C20H18N2O5S — CID 55661378

IUPAC2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5S/c1-28(26,27)14-8-9-17-13(11-14)5-4-10-21(17)18(23)12-22-19(24)15-6-2-3-7-16(15)20(22)25/h2-3,6-9,11H,4-5,10,12H2,1H3
InChIKeyYGPHLUIIGDSCMM-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.67
Rot. Bonds3

About 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 55661378) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID55661378
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5S/c1-28(26,27)14-8-9-17-13(11-14)5-4-10-21(17)18(23)12-22-19(24)15-6-2-3-7-16(15)20(22)25/h2-3,6-9,11H,4-5,10,12H2,1H3
InChIKeyYGPHLUIIGDSCMM-UHFFFAOYSA-N
XLogP1.67
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione (CID 55661378) is 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione is CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is YGPHLUIIGDSCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-28(26,27)14-8-9-17-13(11-14)5-4-10-21(17)18(23)12-22-19(24)15-6-2-3-7-16(15)20(22)25/h2-3,6-9,11H,4-5,10,12H2,1H3.
What are the key properties of 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 398.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 55661378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).