2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C15H21NO4S — CID 106727569

IUPAC2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)S(=O)(=O)CCN1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C15H21NO4S/c1-11(2)21(19,20)8-7-16-9-12-5-3-4-6-13(12)14(10-16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyALKZNKFMDXNYFT-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.49
Rot. Bonds5

About 2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 106727569) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID106727569
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC(C)S(=O)(=O)CCN1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C15H21NO4S/c1-11(2)21(19,20)8-7-16-9-12-5-3-4-6-13(12)14(10-16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyALKZNKFMDXNYFT-UHFFFAOYSA-N
XLogP1.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 106727569) is 2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC(C)S(=O)(=O)CCN1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is ALKZNKFMDXNYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)21(19,20)8-7-16-9-12-5-3-4-6-13(12)14(10-16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106727569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).