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

C26H27FN2O4S — CID 53006538

IUPACN-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCCOc1ccccc1CNC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27FN2O4S/c1-2-33-25-10-6-4-8-20(25)18-28-26(30)17-24-23-9-5-3-7-19(23)15-16-29(24)34(31,32)22-13-11-21(27)12-14-22/h3-14,24H,2,15-18H2,1H3,(H,28,30)
InChIKeyOUGNJTBEYIQACI-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.22
Rot. Bonds8

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

N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (PubChem CID 53006538) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
PubChem CID53006538
Molecular FormulaC26H27FN2O4S
Molecular Weight482.58 g/mol
Exact Mass482.17
IUPAC NameN-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCCOc1ccccc1CNC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27FN2O4S/c1-2-33-25-10-6-4-8-20(25)18-28-26(30)17-24-23-9-5-3-7-19(23)15-16-29(24)34(31,32)22-13-11-21(27)12-14-22/h3-14,24H,2,15-18H2,1H3,(H,28,30)
InChIKeyOUGNJTBEYIQACI-UHFFFAOYSA-N
XLogP4.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 92700436
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 95069156
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 95069074
N-[(3-fluorophenyl)methyl]-2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076157
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
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide
CID 92699904
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (CID 53006538) is N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is CCOc1ccccc1CNC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The InChIKey is OUGNJTBEYIQACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-2-33-25-10-6-4-8-20(25)18-28-26(30)17-24-23-9-5-3-7-19(23)15-16-29(24)34(31,32)22-13-11-21(27)12-14-22/h3-14,24H,2,15-18H2,1H3,(H,28,30).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide has a molecular weight of 482.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is sourced from PubChem (CID 53006538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).