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

C25H25FN2O3S — CID 93076203

IUPACN-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCc2cccc(F)c2)cc1
InChIInChI=1S/C25H25FN2O3S/c1-18-9-11-22(12-10-18)32(30,31)28-14-13-20-6-2-3-8-23(20)24(28)16-25(29)27-17-19-5-4-7-21(26)15-19/h2-12,15,24H,13-14,16-17H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyHZDCATASMKWSMK-XMMPIXPASA-N
MW452.55 g/mol
LogP4.13
Rot. Bonds6

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

N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (PubChem CID 93076203) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
PubChem CID93076203
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCc2cccc(F)c2)cc1
InChIInChI=1S/C25H25FN2O3S/c1-18-9-11-22(12-10-18)32(30,31)28-14-13-20-6-2-3-8-23(20)24(28)16-25(29)27-17-19-5-4-7-21(26)15-19/h2-12,15,24H,13-14,16-17H2,1H3,(H,27,29)/t24-/m1/s1
InChIKeyHZDCATASMKWSMK-XMMPIXPASA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076157
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012638
N-[(4-ethylphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012658
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 95069074
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700548
N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 95069118
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 93076155
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (CID 93076203) is N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCc2cccc(F)c2)cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The InChIKey is HZDCATASMKWSMK-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-18-9-11-22(12-10-18)32(30,31)28-14-13-20-6-2-3-8-23(20)24(28)16-25(29)27-17-19-5-4-7-21(26)15-19/h2-12,15,24H,13-14,16-17H2,1H3,(H,27,29)/t24-/m1/s1.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide has a molecular weight of 452.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is sourced from PubChem (CID 93076203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).