sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

C28H25N2NaO5S — CID 91937424

IUPACsodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2ccc3c(c2)OCC3(C)C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C28H26N2O5S.Na/c1-18-23-7-5-4-6-21(23)15-29-26(18)30(36(33,34)22-11-9-20(10-12-22)27(31)32)16-19-8-13-24-25(14-19)35-17-28(24,2)3;/h4-15H,16-17H2,1-3H3,(H,31,32);/q;+1/p-1
InChIKeyKQUUOSJVYIVMCD-UHFFFAOYSA-M
MW524.57 g/mol
LogP0.98
Rot. Bonds6

About sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (PubChem CID 91937424) has the molecular formula C28H25N2NaO5S and a molecular weight of 524.57 g/mol. Its IUPAC name is sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
PubChem CID91937424
Molecular FormulaC28H25N2NaO5S
Molecular Weight524.57 g/mol
Exact Mass524.14
IUPAC Namesodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2ccc3c(c2)OCC3(C)C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C28H26N2O5S.Na/c1-18-23-7-5-4-6-21(23)15-29-26(18)30(36(33,34)22-11-9-20(10-12-22)27(31)32)16-19-8-13-24-25(14-19)35-17-28(24,2)3;/h4-15H,16-17H2,1-3H3,(H,31,32);/q;+1/p-1
InChIKeyKQUUOSJVYIVMCD-UHFFFAOYSA-M
XLogP0.98
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The IUPAC name of sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (CID 91937424) is sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is Cc1c(N(Cc2ccc3c(c2)OCC3(C)C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+].
What is the InChIKey of sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The InChIKey is KQUUOSJVYIVMCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26N2O5S.Na/c1-18-23-7-5-4-6-21(23)15-29-26(18)30(36(33,34)22-11-9-20(10-12-22)27(31)32)16-19-8-13-24-25(14-19)35-17-28(24,2)3;/h4-15H,16-17H2,1-3H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate has a molecular weight of 524.57 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 91937424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).