methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate

C19H19NO5S — CID 177217665

IUPACmethyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate
SMILESCOC(=O)CC1Cc2ccccc2C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-13-7-9-16(10-8-13)26(23,24)20-15(12-18(21)25-2)11-14-5-3-4-6-17(14)19(20)22/h3-10,15H,11-12H2,1-2H3
InChIKeyDYRXIWNEYNZUCL-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate

methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate (PubChem CID 177217665) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate
PubChem CID177217665
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namemethyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate
SMILESCOC(=O)CC1Cc2ccccc2C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-13-7-9-16(10-8-13)26(23,24)20-15(12-18(21)25-2)11-14-5-3-4-6-17(14)19(20)22/h3-10,15H,11-12H2,1-2H3
InChIKeyDYRXIWNEYNZUCL-UHFFFAOYSA-N
XLogP2.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 2793644
2-[2-(4-Methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 5102479
2-(4-acetylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid
CID 4869828
ethyl 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]piperidine-3-carboxylate
CID 24978865
[(R)-2-(4-Benzoyl-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-oxo-acetic acid
CID 44299821
[2-(4-Benzoyl-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-oxo-acetic acid
CID 44359808
Methyl 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate
CID 2946735
4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid methyl ester
CID 863774
Ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
Ethyl 3-(2,5-difluorophenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973403
(2-amino-2-oxoethyl) 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4260703
2-(4-Methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate (CID 177217665) is methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate is COC(=O)CC1Cc2ccccc2C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate?
The InChIKey is DYRXIWNEYNZUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13-7-9-16(10-8-13)26(23,24)20-15(12-18(21)25-2)11-14-5-3-4-6-17(14)19(20)22/h3-10,15H,11-12H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate?
methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate has a molecular weight of 373.43 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinolin-3-yl]acetate is sourced from PubChem (CID 177217665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).