methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate

C19H21NO4S — CID 102334192

IUPACmethyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc21
InChIInChI=1S/C19H21NO4S/c1-14-7-9-17(10-8-14)25(22,23)20-12-15-5-3-4-6-18(15)16(13-20)11-19(21)24-2/h3-10,16H,11-13H2,1-2H3
InChIKeyVVEATWKPYSORCO-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.85
Rot. Bonds4

About methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate

methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate (PubChem CID 102334192) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
PubChem CID102334192
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc21
InChIInChI=1S/C19H21NO4S/c1-14-7-9-17(10-8-14)25(22,23)20-12-15-5-3-4-6-18(15)16(13-20)11-19(21)24-2/h3-10,16H,11-13H2,1-2H3
InChIKeyVVEATWKPYSORCO-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate 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

methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate
CID 110672711
methyl 2-[1-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-benzo[cd]indol-5-yl]acetate
CID 15338578
methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
CID 52988793
methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
CID 52904842
methyl 2-[(6Z)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-2,3,5,8-tetrahydro-1,4-thiazocin-2-yl]acetate
CID 11246192
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
2-[4-[(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetic acid
CID 167771347
methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate
CID 91844783
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate (CID 102334192) is methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate is COC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc21.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate?
The InChIKey is VVEATWKPYSORCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-7-9-17(10-8-14)25(22,23)20-12-15-5-3-4-6-18(15)16(13-20)11-19(21)24-2/h3-10,16H,11-13H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate?
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate has a molecular weight of 359.45 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate is sourced from PubChem (CID 102334192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).