2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid

C18H19NO4S — CID 167771347

IUPAC2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid
SMILESCC1CN(S(=O)(=O)c2ccc(CC(=O)O)cc2)Cc2ccccc21
InChIInChI=1S/C18H19NO4S/c1-13-11-19(12-15-4-2-3-5-17(13)15)24(22,23)16-8-6-14(7-9-16)10-18(20)21/h2-9,13H,10-12H2,1H3,(H,20,21)
InChIKeyOQXKTWARJVVJJY-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.62
Rot. Bonds4

About 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid

2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid (PubChem CID 167771347) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid
PubChem CID167771347
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid
SMILESCC1CN(S(=O)(=O)c2ccc(CC(=O)O)cc2)Cc2ccccc21
InChIInChI=1S/C18H19NO4S/c1-13-11-19(12-15-4-2-3-5-17(13)15)24(22,23)16-8-6-14(7-9-16)10-18(20)21/h2-9,13H,10-12H2,1H3,(H,20,21)
InChIKeyOQXKTWARJVVJJY-UHFFFAOYSA-N
XLogP2.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 110750626
3-methyl-5-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]furan-2-carboxylic acid
CID 146137559
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
2-[4-(2,5-dimethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43544549
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51273599
2-[4-(3-ethylimidazolidin-1-yl)sulfonylphenyl]acetic acid
CID 58754954
4-(4-fluorophenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870709
2-[4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenoxy]acetic acid
CID 56797616
phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate
CID 162140089
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840
4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid (CID 167771347) is 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid is CC1CN(S(=O)(=O)c2ccc(CC(=O)O)cc2)Cc2ccccc21.
What is the InChIKey of 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid?
The InChIKey is OQXKTWARJVVJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-11-19(12-15-4-2-3-5-17(13)15)24(22,23)16-8-6-14(7-9-16)10-18(20)21/h2-9,13H,10-12H2,1H3,(H,20,21).
What are the key properties of 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid?
2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid has a molecular weight of 345.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid is sourced from PubChem (CID 167771347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).