sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

C28H24N3NaO4S — CID 91937472

IUPACsodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCCn1c(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc2ccccc21.[Na+]
InChIInChI=1S/C28H25N3O4S.Na/c1-3-30-23(16-21-8-5-7-11-26(21)30)18-31(27-19(2)25-10-6-4-9-22(25)17-29-27)36(34,35)24-14-12-20(13-15-24)28(32)33;/h4-17H,3,18H2,1-2H3,(H,32,33);/q;+1/p-1
InChIKeySNPYYDPYZKOTTH-UHFFFAOYSA-M
MW521.57 g/mol
LogP1.28
Rot. Bonds7

About sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (PubChem CID 91937472) has the molecular formula C28H24N3NaO4S and a molecular weight of 521.57 g/mol. Its IUPAC name is sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
PubChem CID91937472
Molecular FormulaC28H24N3NaO4S
Molecular Weight521.57 g/mol
Exact Mass521.14
IUPAC Namesodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCCn1c(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc2ccccc21.[Na+]
InChIInChI=1S/C28H25N3O4S.Na/c1-3-30-23(16-21-8-5-7-11-26(21)30)18-31(27-19(2)25-10-6-4-9-22(25)17-29-27)36(34,35)24-14-12-20(13-15-24)28(32)33;/h4-17H,3,18H2,1-2H3,(H,32,33);/q;+1/p-1
InChIKeySNPYYDPYZKOTTH-UHFFFAOYSA-M
XLogP1.28
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The IUPAC name of sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (CID 91937472) is sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is CCn1c(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc2ccccc21.[Na+].
What is the InChIKey of sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The InChIKey is SNPYYDPYZKOTTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25N3O4S.Na/c1-3-30-23(16-21-8-5-7-11-26(21)30)18-31(27-19(2)25-10-6-4-9-22(25)17-29-27)36(34,35)24-14-12-20(13-15-24)28(32)33;/h4-17H,3,18H2,1-2H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate has a molecular weight of 521.57 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 91937472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).