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

C14H19NO4S — CID 65260469

IUPAC2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCS(=O)(=O)CCN1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C14H19NO4S/c1-2-20(18,19)8-7-15-9-11-5-3-4-6-12(11)13(10-15)14(16)17/h3-6,13H,2,7-10H2,1H3,(H,16,17)
InChIKeyIPEYJEFPOOLKRB-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.11
Rot. Bonds5

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

2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260469) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260469
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCS(=O)(=O)CCN1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C14H19NO4S/c1-2-20(18,19)8-7-15-9-11-5-3-4-6-12(11)13(10-15)14(16)17/h3-6,13H,2,7-10H2,1H3,(H,16,17)
InChIKeyIPEYJEFPOOLKRB-UHFFFAOYSA-N
XLogP1.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-propan-2-ylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 106727569
2-[3-(methylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260864
2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260571
2-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261095
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263019
2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260962
2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261093
2-(tert-butylsulfamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 114806398
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
CID 130118823
2-(4-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260489

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260469) is 2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CCS(=O)(=O)CCN1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is IPEYJEFPOOLKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-20(18,19)8-7-15-9-11-5-3-4-6-12(11)13(10-15)14(16)17/h3-6,13H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).