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

C25H25FN2O3S2 — CID 95069074

IUPAC2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN2O3S2/c1-32-21-10-6-18(7-11-21)17-27-25(29)16-24-23-5-3-2-4-19(23)14-15-28(24)33(30,31)22-12-8-20(26)9-13-22/h2-13,24H,14-17H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyRMPWFWUDURYINX-DEOSSOPVSA-N
MW484.62 g/mol
LogP4.54
Rot. Bonds7

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

2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 95069074) has the molecular formula C25H25FN2O3S2 and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID95069074
Molecular FormulaC25H25FN2O3S2
Molecular Weight484.62 g/mol
Exact Mass484.13
IUPAC Name2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FN2O3S2/c1-32-21-10-6-18(7-11-21)17-27-25(29)16-24-23-5-3-2-4-19(23)14-15-28(24)33(30,31)22-12-8-20(26)9-13-22/h2-13,24H,14-17H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyRMPWFWUDURYINX-DEOSSOPVSA-N
XLogP4.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 95069118
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 93076155
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
N-[(3-fluorophenyl)methyl]-2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076157
N-[(4-ethylphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012658
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203
N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53006538
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide
CID 92699904
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 95069156

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 95069074) is 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CNC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is RMPWFWUDURYINX-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25FN2O3S2/c1-32-21-10-6-18(7-11-21)17-27-25(29)16-24-23-5-3-2-4-19(23)14-15-28(24)33(30,31)22-12-8-20(26)9-13-22/h2-13,24H,14-17H2,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 484.62 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 95069074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).