sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate

C28H23N2NaO6S — CID 175228214

IUPACsodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OCCc4ccc(S(N)(=O)=O)cc4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C28H24N2O6S.Na/c1-16-7-12-24(35-14-13-18-8-10-19(11-9-18)37(29,33)34)25-21(28(31)32)15-22(30-26(16)25)27-17(2)20-5-3-4-6-23(20)36-27;/h3-12,15H,13-14H2,1-2H3,(H,31,32)(H2,29,33,34);/q;+1/p-1
InChIKeyZZWYWQBXMGUSEW-UHFFFAOYSA-M
MW538.56 g/mol
LogP0.90
Rot. Bonds7

About sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate

sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate (PubChem CID 175228214) has the molecular formula C28H23N2NaO6S and a molecular weight of 538.56 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate
PubChem CID175228214
Molecular FormulaC28H23N2NaO6S
Molecular Weight538.56 g/mol
Exact Mass538.12
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OCCc4ccc(S(N)(=O)=O)cc4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C28H24N2O6S.Na/c1-16-7-12-24(35-14-13-18-8-10-19(11-9-18)37(29,33)34)25-21(28(31)32)15-22(30-26(16)25)27-17(2)20-5-3-4-6-23(20)36-27;/h3-12,15H,13-14H2,1-2H3,(H,31,32)(H2,29,33,34);/q;+1/p-1
InChIKeyZZWYWQBXMGUSEW-UHFFFAOYSA-M
XLogP0.90
TPSA135.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate 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 sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate?
The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate (CID 175228214) is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate.
What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate?
The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate is Cc1c(-c2cc(C(=O)[O-])c3c(OCCc4ccc(S(N)(=O)=O)cc4)ccc(C)c3n2)oc2ccccc12.[Na+].
What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate?
The InChIKey is ZZWYWQBXMGUSEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24N2O6S.Na/c1-16-7-12-24(35-14-13-18-8-10-19(11-9-18)37(29,33)34)25-21(28(31)32)15-22(30-26(16)25)27-17(2)20-5-3-4-6-23(20)36-27;/h3-12,15H,13-14H2,1-2H3,(H,31,32)(H2,29,33,34);/q;+1/p-1.
What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate?
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate has a molecular weight of 538.56 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[2-(4-sulfamoylphenyl)ethoxy]quinoline-4-carboxylate is sourced from PubChem (CID 175228214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).