3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione

C16H21N3O4S — CID 42926833

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
SMILESCS(=O)(=O)CCC1NC(=O)N(CN2CCc3ccccc3C2)C1=O
InChIInChI=1S/C16H21N3O4S/c1-24(22,23)9-7-14-15(20)19(16(21)17-14)11-18-8-6-12-4-2-3-5-13(12)10-18/h2-5,14H,6-11H2,1H3,(H,17,21)
InChIKeyZKQCASUXCGVHLH-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.36
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione (PubChem CID 42926833) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
PubChem CID42926833
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
SMILESCS(=O)(=O)CCC1NC(=O)N(CN2CCc3ccccc3C2)C1=O
InChIInChI=1S/C16H21N3O4S/c1-24(22,23)9-7-14-15(20)19(16(21)17-14)11-18-8-6-12-4-2-3-5-13(12)10-18/h2-5,14H,6-11H2,1H3,(H,17,21)
InChIKeyZKQCASUXCGVHLH-UHFFFAOYSA-N
XLogP0.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione (CID 42926833) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione is CS(=O)(=O)CCC1NC(=O)N(CN2CCc3ccccc3C2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
The InChIKey is ZKQCASUXCGVHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-24(22,23)9-7-14-15(20)19(16(21)17-14)11-18-8-6-12-4-2-3-5-13(12)10-18/h2-5,14H,6-11H2,1H3,(H,17,21).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione has a molecular weight of 351.43 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42926833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).