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

C24H21F2NO4S — CID 2418963

IUPAC(4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCc1ccc(F)cc1
InChIInChI=1S/C24H21F2NO4S/c25-19-7-5-17(6-8-19)16-31-24(28)15-23-22-4-2-1-3-18(22)13-14-27(23)32(29,30)21-11-9-20(26)10-12-21/h1-12,23H,13-16H2/t23-/m0/s1
InChIKeyQHYGBICADUSAME-QHCPKHFHSA-N
MW457.50 g/mol
LogP4.39
Rot. Bonds6

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

(4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2418963) has the molecular formula C24H21F2NO4S and a molecular weight of 457.50 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID2418963
Molecular FormulaC24H21F2NO4S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Name(4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCc1ccc(F)cc1
InChIInChI=1S/C24H21F2NO4S/c25-19-7-5-17(6-8-19)16-31-24(28)15-23-22-4-2-1-3-18(22)13-14-27(23)32(29,30)21-11-9-20(26)10-12-21/h1-12,23H,13-16H2/t23-/m0/s1
InChIKeyQHYGBICADUSAME-QHCPKHFHSA-N
XLogP4.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,6S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359091
Ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
CID 3582652
2-[2-(4-Fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
CID 3861969
ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610063
(3S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid phenylmethyl ester 4-methylbenzenesulfonate (1:1)
CID 91981385
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
Ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
N-(benzenesulfonyl)-N-(4-fluoro-3-oxo-1H-isochromen-4-yl)benzenesulfonamide
CID 132523279
ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 134977068
ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 134977461
N-(4-fluoro-3-oxoisochroman-4-yl)-N-(phenylsulfonyl)benzenesulfonamide
CID 139047696

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of (4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2418963) is (4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for (4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is QHYGBICADUSAME-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21F2NO4S/c25-19-7-5-17(6-8-19)16-31-24(28)15-23-22-4-2-1-3-18(22)13-14-27(23)32(29,30)21-11-9-20(26)10-12-21/h1-12,23H,13-16H2/t23-/m0/s1.
What are the key properties of (4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
(4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 457.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2418963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).