methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate

C18H18FNO4S — CID 24863773

IUPACmethyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate
SMILESCOC(=O)Cc1cccc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C18H18FNO4S/c1-24-18(21)11-13-3-2-4-14-12-20(10-9-17(13)14)25(22,23)16-7-5-15(19)6-8-16/h2-8H,9-12H2,1H3
InChIKeyPJMKHUVEKHTZKW-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate

methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate (PubChem CID 24863773) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate
PubChem CID24863773
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Namemethyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate
SMILESCOC(=O)Cc1cccc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C18H18FNO4S/c1-24-18(21)11-13-3-2-4-14-12-20(10-9-17(13)14)25(22,23)16-7-5-15(19)6-8-16/h2-8H,9-12H2,1H3
InChIKeyPJMKHUVEKHTZKW-UHFFFAOYSA-N
XLogP2.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 705446
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
Isoquinoline-3-carboxylic acid, 2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydro-, methyl ester
CID 3154198
2-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid methyl ester
CID 2946735
US9751873, Example 106
CID 118223130
2-[2-(4-Fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 3861969
Ethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 50925116
2-[2-[(2-Fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazin-4-yl]acetic acid
CID 57394062
4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid methyl ester
CID 863774
2-(4-Fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3578422
2-(3-Fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 16779598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate (CID 24863773) is methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate is COC(=O)Cc1cccc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate?
The InChIKey is PJMKHUVEKHTZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-24-18(21)11-13-3-2-4-14-12-20(10-9-17(13)14)25(22,23)16-7-5-15(19)6-8-16/h2-8H,9-12H2,1H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate?
methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate has a molecular weight of 363.41 g/mol, XLogP of 2.29, 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-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]acetate is sourced from PubChem (CID 24863773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).