2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid

C15H19ClN2O4S — CID 175518038

IUPAC2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(Cl)cc(C3CCCN3C(=O)O)c2C1
InChIInChI=1S/C15H19ClN2O4S/c1-23(21,22)17-6-4-10-7-11(16)8-12(13(10)9-17)14-3-2-5-18(14)15(19)20/h7-8,14H,2-6,9H2,1H3,(H,19,20)
InChIKeyCJPJIBVZVWHXTF-UHFFFAOYSA-N
MW358.85 g/mol
LogP2.47
Rot. Bonds2

About 2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid

2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid (PubChem CID 175518038) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is 2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
PubChem CID175518038
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)N1CCc2cc(Cl)cc(C3CCCN3C(=O)O)c2C1
InChIInChI=1S/C15H19ClN2O4S/c1-23(21,22)17-6-4-10-7-11(16)8-12(13(10)9-17)14-3-2-5-18(14)15(19)20/h7-8,14H,2-6,9H2,1H3,(H,19,20)
InChIKeyCJPJIBVZVWHXTF-UHFFFAOYSA-N
XLogP2.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid (CID 175518038) is 2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid is CS(=O)(=O)N1CCc2cc(Cl)cc(C3CCCN3C(=O)O)c2C1.
What is the InChIKey of 2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is CJPJIBVZVWHXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-23(21,22)17-6-4-10-7-11(16)8-12(13(10)9-17)14-3-2-5-18(14)15(19)20/h7-8,14H,2-6,9H2,1H3,(H,19,20).
What are the key properties of 2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid?
2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 358.85 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175518038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).