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

C18H19NO4S — CID 23523901

IUPAC2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C18H19NO4S/c20-18(21)17-12-15-8-4-5-9-16(15)13-19(17)24(22,23)11-10-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,20,21)
InChIKeyOETPQLYZKRLINR-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.07
Rot. Bonds5

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

2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 23523901) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID23523901
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C18H19NO4S/c20-18(21)17-12-15-8-4-5-9-16(15)13-19(17)24(22,23)11-10-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,20,21)
InChIKeyOETPQLYZKRLINR-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549
(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 105360691
2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43210830
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28788189
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421
(3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 61143023
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
(2R,4R)-4-hydroxy-1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000827
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 114385367
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 23523901) is 2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1.
What is the InChIKey of 2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OETPQLYZKRLINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-18(21)17-12-15-8-4-5-9-16(15)13-19(17)24(22,23)11-10-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,20,21).
What are the key properties of 2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 23523901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).