2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione

C18H16N2O4S — CID 168517307

IUPAC2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione
SMILESCS(=O)(=O)N1CCCc2ccc(N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C18H16N2O4S/c1-25(23,24)19-10-4-5-12-8-9-13(11-16(12)19)20-17(21)14-6-2-3-7-15(14)18(20)22/h2-3,6-9,11H,4-5,10H2,1H3
InChIKeyAIHXRQFHJMTPTI-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.20
Rot. Bonds2

About 2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione

2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione (PubChem CID 168517307) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione
PubChem CID168517307
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione
SMILESCS(=O)(=O)N1CCCc2ccc(N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C18H16N2O4S/c1-25(23,24)19-10-4-5-12-8-9-13(11-16(12)19)20-17(21)14-6-2-3-7-15(14)18(20)22/h2-3,6-9,11H,4-5,10H2,1H3
InChIKeyAIHXRQFHJMTPTI-UHFFFAOYSA-N
XLogP2.20
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione?
The IUPAC name of 2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione (CID 168517307) is 2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione is CS(=O)(=O)N1CCCc2ccc(N3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione?
The InChIKey is AIHXRQFHJMTPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-25(23,24)19-10-4-5-12-8-9-13(11-16(12)19)20-17(21)14-6-2-3-7-15(14)18(20)22/h2-3,6-9,11H,4-5,10H2,1H3.
What are the key properties of 2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione?
2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione has a molecular weight of 356.40 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)isoindole-1,3-dione is sourced from PubChem (CID 168517307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).