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

C26H25NO5S — CID 2391797

IUPACphenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25NO5S/c1-19-11-13-22(14-12-19)33(30,31)27-16-15-20-7-5-6-10-23(20)24(27)17-26(29)32-18-25(28)21-8-3-2-4-9-21/h2-14,24H,15-18H2,1H3/t24-/m0/s1
InChIKeyWOKLFTFXAUMRNO-DEOSSOPVSA-N
MW463.56 g/mol
LogP4.10
Rot. Bonds7

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

phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2391797) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namephenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID2391797
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Namephenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25NO5S/c1-19-11-13-22(14-12-19)33(30,31)27-16-15-20-7-5-6-10-23(20)24(27)17-26(29)32-18-25(28)21-8-3-2-4-9-21/h2-14,24H,15-18H2,1H3/t24-/m0/s1
InChIKeyWOKLFTFXAUMRNO-DEOSSOPVSA-N
XLogP4.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23855331
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2347247
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 4608602
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358710
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
[2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23910364
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
CID 3508655
[2-(3-bromophenyl)-2-oxoethyl] 2-[(1S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2377678
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23764024

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2391797) is phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is WOKLFTFXAUMRNO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-19-11-13-22(14-12-19)33(30,31)27-16-15-20-7-5-6-10-23(20)24(27)17-26(29)32-18-25(28)21-8-3-2-4-9-21/h2-14,24H,15-18H2,1H3/t24-/m0/s1.
What are the key properties of phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 463.56 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2391797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).