ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate

C18H18FNO4S — CID 10992103

IUPACethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2cc(F)ccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18FNO4S/c1-2-24-18(21)17-16-12-14(19)9-8-13(16)10-11-20(17)25(22,23)15-6-4-3-5-7-15/h3-9,12,17H,2,10-11H2,1H3
InChIKeyRCCASQUKCSNFMR-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate

ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 10992103) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID10992103
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Nameethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2cc(F)ccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18FNO4S/c1-2-24-18(21)17-16-12-14(19)9-8-13(16)10-11-20(17)25(22,23)15-6-4-3-5-7-15/h3-9,12,17H,2,10-11H2,1H3
InChIKeyRCCASQUKCSNFMR-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
Isoquinoline-3-carboxylic acid, 2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydro-, methyl ester
CID 3154198
methyl (2R)-2-[[3-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]-methylsulfamoyl]phenyl]sulfonyl-methylamino]-2-phenylacetate
CID 24761718
1-Benzenesulfonyl-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280919
Methyl 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 2946735
2-(Benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3858914
ethyl 2-naphthalen-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70683638
Methyl 2-{[2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]formamido}acetate
CID 2926934
2-[2-(4-Fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 3861969
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791
Ethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 50925116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 10992103) is ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2cc(F)ccc2CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is RCCASQUKCSNFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-2-24-18(21)17-16-12-14(19)9-8-13(16)10-11-20(17)25(22,23)15-6-4-3-5-7-15/h3-9,12,17H,2,10-11H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-7-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 10992103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).