N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide

C29H24N4O6S2 — CID 18727923

IUPACN-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc3ccnc(N)c3c2)c(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C29H24N4O6S2/c1-40(35,36)22-12-13-26(39-21-11-10-19-14-15-32-28(30)24(19)16-21)25(17-22)33-29(34)20-8-6-18(7-9-20)23-4-2-3-5-27(23)41(31,37)38/h2-17H,1H3,(H2,30,32)(H,33,34)(H2,31,37,38)
InChIKeyYQEZGLKKLAOYBK-UHFFFAOYSA-N
MW588.67 g/mol
LogP4.58
Rot. Bonds7

About N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide

N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 18727923) has the molecular formula C29H24N4O6S2 and a molecular weight of 588.67 g/mol. Its IUPAC name is N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID18727923
Molecular FormulaC29H24N4O6S2
Molecular Weight588.67 g/mol
Exact Mass588.11
IUPAC NameN-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide
SMILESCS(=O)(=O)c1ccc(Oc2ccc3ccnc(N)c3c2)c(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C29H24N4O6S2/c1-40(35,36)22-12-13-26(39-21-11-10-19-14-15-32-28(30)24(19)16-21)25(17-22)33-29(34)20-8-6-18(7-9-20)23-4-2-3-5-27(23)41(31,37)38/h2-17H,1H3,(H2,30,32)(H,33,34)(H2,31,37,38)
InChIKeyYQEZGLKKLAOYBK-UHFFFAOYSA-N
XLogP4.58
TPSA171.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide (CID 18727923) is N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide is CS(=O)(=O)c1ccc(Oc2ccc3ccnc(N)c3c2)c(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is YQEZGLKKLAOYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O6S2/c1-40(35,36)22-12-13-26(39-21-11-10-19-14-15-32-28(30)24(19)16-21)25(17-22)33-29(34)20-8-6-18(7-9-20)23-4-2-3-5-27(23)41(31,37)38/h2-17H,1H3,(H2,30,32)(H,33,34)(H2,31,37,38).
What are the key properties of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide?
N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 588.67 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-aminoisoquinolin-7-yl)oxy-5-methylsulfonylphenyl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 18727923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).