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

C20H21NO5S — CID 122146139

IUPAC2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C20H21NO5S/c1-2-11-27(25,26)17-9-7-14(8-10-17)19(22)21-13-16-6-4-3-5-15(16)12-18(21)20(23)24/h3-10,18H,2,11-13H2,1H3,(H,23,24)
InChIKeyRYRDFQSNXJQOJO-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.52
Rot. Bonds5

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

2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 122146139) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID122146139
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C20H21NO5S/c1-2-11-27(25,26)17-9-7-14(8-10-17)19(22)21-13-16-6-4-3-5-15(16)12-18(21)20(23)24/h3-10,18H,2,11-13H2,1H3,(H,23,24)
InChIKeyRYRDFQSNXJQOJO-UHFFFAOYSA-N
XLogP2.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132899
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25387287
2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196194
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195619
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-[4-(1H-pyrrole-3-carbonyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702328
2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196126
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435

Frequently Asked Questions

What is the IUPAC name of 2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 122146139) is 2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is RYRDFQSNXJQOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-2-11-27(25,26)17-9-7-14(8-10-17)19(22)21-13-16-6-4-3-5-15(16)12-18(21)20(23)24/h3-10,18H,2,11-13H2,1H3,(H,23,24).
What are the key properties of 2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 122146139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).