methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate

C18H18FNO4S — CID 24863689

IUPACmethyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C18H18FNO4S/c1-24-18(21)11-13-2-3-14-8-9-20(12-15(14)10-13)25(22,23)17-6-4-16(19)5-7-17/h2-7,10H,8-9,11-12H2,1H3
InChIKeyJWSOPWMMCVIBDV-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate

methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate (PubChem CID 24863689) 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-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate
PubChem CID24863689
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Namemethyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C18H18FNO4S/c1-24-18(21)11-13-2-3-14-8-9-20(12-15(14)10-13)25(22,23)17-6-4-16(19)5-7-17/h2-7,10H,8-9,11-12H2,1H3
InChIKeyJWSOPWMMCVIBDV-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

Isoquinoline-3-carboxylic acid, 2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydro-, methyl ester
CID 3154198
3-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71453569
3-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71460748
Methyl 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate
CID 2946735
[4-(1-Benzenesulfonyl-piperidin-4-yl)-6-fluoro-naphthalen-2-yl]-acetic acid
CID 71603975
{6-Fluoro-4-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-naphthalen-2-yl}-acetic acid
CID 71603976
{6-Fluoro-3-methyl-4-[4-(piperidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711509
US9751873, Example 106
CID 118223130
2-[2-(4-Fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 3861969
US12384753, Example 6
CID 167476246
ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 10992103
ethyl 2-(benzenesulfonyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 15185257

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate (CID 24863689) is methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate is COC(=O)Cc1ccc2c(c1)CN(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate?
The InChIKey is JWSOPWMMCVIBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-24-18(21)11-13-2-3-14-8-9-20(12-15(14)10-13)25(22,23)17-6-4-16(19)5-7-17/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetate?
methyl 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-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-7-yl]acetate is sourced from PubChem (CID 24863689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).