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

C24H22FNO4S — CID 2436207

IUPACbenzyl 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)OCc1ccccc1
InChIInChI=1S/C24H22FNO4S/c25-20-10-12-21(13-11-20)31(28,29)26-15-14-19-8-4-5-9-22(19)23(26)16-24(27)30-17-18-6-2-1-3-7-18/h1-13,23H,14-17H2/t23-/m0/s1
InChIKeyDUAULDHMNNYWPA-QHCPKHFHSA-N
MW439.51 g/mol
LogP4.25
Rot. Bonds6

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

benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2436207) has the molecular formula C24H22FNO4S and a molecular weight of 439.51 g/mol. Its IUPAC name is benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID2436207
Molecular FormulaC24H22FNO4S
Molecular Weight439.51 g/mol
Exact Mass439.13
IUPAC Namebenzyl 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)OCc1ccccc1
InChIInChI=1S/C24H22FNO4S/c25-20-10-12-21(13-11-20)31(28,29)26-15-14-19-8-4-5-9-22(19)23(26)16-24(27)30-17-18-6-2-1-3-7-18/h1-13,23H,14-17H2/t23-/m0/s1
InChIKeyDUAULDHMNNYWPA-QHCPKHFHSA-N
XLogP4.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.25
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
3-Benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium tosylate, (S)-
CID 12766750
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
4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid methyl ester
CID 863774
(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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2436207) is benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for benzyl 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)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is DUAULDHMNNYWPA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22FNO4S/c25-20-10-12-21(13-11-20)31(28,29)26-15-14-19-8-4-5-9-22(19)23(26)16-24(27)30-17-18-6-2-1-3-7-18/h1-13,23H,14-17H2/t23-/m0/s1.
What are the key properties of benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 439.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2436207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).