N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide

C26H24N2O4S — CID 130446687

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3cccc(S(C)(=O)=O)c3)c3cnccc23)c1
InChIInChI=1S/C26H24N2O4S/c1-32-21-7-4-6-19(15-21)23-10-9-20(25-17-27-12-11-24(23)25)16-28-26(29)14-18-5-3-8-22(13-18)33(2,30)31/h3-13,15,17H,14,16H2,1-2H3,(H,28,29)
InChIKeyOMWWRCSQUMRDQQ-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.17
Rot. Bonds7

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide (PubChem CID 130446687) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide
PubChem CID130446687
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide
SMILESCOc1cccc(-c2ccc(CNC(=O)Cc3cccc(S(C)(=O)=O)c3)c3cnccc23)c1
InChIInChI=1S/C26H24N2O4S/c1-32-21-7-4-6-19(15-21)23-10-9-20(25-17-27-12-11-24(23)25)16-28-26(29)14-18-5-3-8-22(13-18)33(2,30)31/h3-13,15,17H,14,16H2,1-2H3,(H,28,29)
InChIKeyOMWWRCSQUMRDQQ-UHFFFAOYSA-N
XLogP4.17
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide with MolForge

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Related Compounds

US9828369, Example 100
CID 118916631
trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 11892264
3,4-bis(3-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)benzamide
CID 14570093
N-[(3-Methoxyphenyl)methyl]-4-[(quinoline-8-sulfonamido)methyl]cyclohexane-1-carboxamide
CID 20880584
4-(Benzenesulfonylamino-methyl)-cyclohexanecarboxylic acid (6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-amide
CID 44344356
7-(3-Methoxyphenyl)-4-(3-methylsulfonylphenyl)isoquinolin-1-amine
CID 44527380
(E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70979085
US9828369, Example 126
CID 118916539
US9828369, Example 46
CID 118916542
US9828369, Example 61
CID 118916551
US9828369, Example 59
CID 118916552
US9828369, Example 62
CID 118916555

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide (CID 130446687) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide is COc1cccc(-c2ccc(CNC(=O)Cc3cccc(S(C)(=O)=O)c3)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide?
The InChIKey is OMWWRCSQUMRDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-32-21-7-4-6-19(15-21)23-10-9-20(25-17-27-12-11-24(23)25)16-28-26(29)14-18-5-3-8-22(13-18)33(2,30)31/h3-13,15,17H,14,16H2,1-2H3,(H,28,29).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide has a molecular weight of 460.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 130446687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).