2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid

C26H25N3O6S2 — CID 158071679

IUPAC2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid
SMILES[2H]C([2H])([2H])N(c1cnc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H25N3O6S2/c1-18-8-12-20(13-9-18)36(32,33)28(3)24-16-27-26(23-7-5-4-6-22(23)24)29(17-25(30)31)37(34,35)21-14-10-19(2)11-15-21/h4-16H,17H2,1-3H3,(H,30,31)/i3D3
InChIKeyYDSJZWCCMPIYRI-HPRDVNIFSA-N
MW542.65 g/mol
LogP3.96
Rot. Bonds9

About 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid

2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid (PubChem CID 158071679) has the molecular formula C26H25N3O6S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid
PubChem CID158071679
Molecular FormulaC26H25N3O6S2
Molecular Weight542.65 g/mol
Exact Mass542.14
IUPAC Name2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid
SMILES[2H]C([2H])([2H])N(c1cnc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H25N3O6S2/c1-18-8-12-20(13-9-18)36(32,33)28(3)24-16-27-26(23-7-5-4-6-22(23)24)29(17-25(30)31)37(34,35)21-14-10-19(2)11-15-21/h4-16H,17H2,1-3H3,(H,30,31)/i3D3
InChIKeyYDSJZWCCMPIYRI-HPRDVNIFSA-N
XLogP3.96
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetate
CID 158071680
ethyl 2-[[1-[methyl-(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]-(4-methylphenyl)sulfonylamino]acetate;2-[[1-[methyl-(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]-(4-methylphenyl)sulfonylamino]acetic acid
CID 159679912
ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
CID 139571145
ethyl 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]acetate;2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]acetic acid
CID 159394073
2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid
CID 139571142
2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
CID 139570918
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
CID 139571174
[(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
CID 165027705
[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate
CID 159862178
ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate
CID 157339847
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid (CID 158071679) is 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid is [2H]C([2H])([2H])N(c1cnc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid?
The InChIKey is YDSJZWCCMPIYRI-HPRDVNIFSA-N. The full InChI is InChI=1S/C26H25N3O6S2/c1-18-8-12-20(13-9-18)36(32,33)28(3)24-16-27-26(23-7-5-4-6-22(23)24)29(17-25(30)31)37(34,35)21-14-10-19(2)11-15-21/h4-16H,17H2,1-3H3,(H,30,31)/i3D3.
What are the key properties of 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid?
2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid has a molecular weight of 542.65 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid is sourced from PubChem (CID 158071679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).