methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate

C20H22FNO4S — CID 59323090

IUPACmethyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1Cc2c(F)cccc2CC1Cc1ccccc1
InChIInChI=1S/C20H22FNO4S/c1-26-20(23)10-11-27(24,25)22-14-18-16(8-5-9-19(18)21)13-17(22)12-15-6-3-2-4-7-15/h2-9,17H,10-14H2,1H3
InChIKeyOXABODPWZZTKFE-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.69
Rot. Bonds6

About methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate

methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate (PubChem CID 59323090) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate
PubChem CID59323090
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Namemethyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N1Cc2c(F)cccc2CC1Cc1ccccc1
InChIInChI=1S/C20H22FNO4S/c1-26-20(23)10-11-27(24,25)22-14-18-16(8-5-9-19(18)21)13-17(22)12-15-6-3-2-4-7-15/h2-9,17H,10-14H2,1H3
InChIKeyOXABODPWZZTKFE-UHFFFAOYSA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate with MolForge

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Related Compounds

2-[(4-Fluorobenzyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 17741099
2-[(2-Fluorobenzyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 17741187
(3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 97318395
methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379566
methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379647
methyl 3-[(3-benzyl-8-fluoroisoquinolin-2(1H)-yl)sulfonyl]propanoate
CID 59323043
methyl 3-[[2-fluoro-6-[(E)-3-phenylprop-2-enyl]phenyl]methylsulfamoyl]propanoate
CID 59323080
N-(2-fluoro-6-cinnamylbenzyl)-2-methoxycarbonylethanesulfonamide
CID 68518692
(1S)-1-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 155390360
2-[(2-Methylbenzyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 17741291
Methyl 4-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]butanoate
CID 61460131
Methyl 4-[1-(2-fluorophenyl)ethyl-methylsulfamoyl]butanoate
CID 61460472

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate?
The IUPAC name of methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate (CID 59323090) is methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate?
The canonical SMILES for methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate is COC(=O)CCS(=O)(=O)N1Cc2c(F)cccc2CC1Cc1ccccc1.
What is the InChIKey of methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate?
The InChIKey is OXABODPWZZTKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-26-20(23)10-11-27(24,25)22-14-18-16(8-5-9-19(18)21)13-17(22)12-15-6-3-2-4-7-15/h2-9,17H,10-14H2,1H3.
What are the key properties of methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate?
methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate has a molecular weight of 391.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-benzyl-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]propanoate is sourced from PubChem (CID 59323090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).