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

C27H21ClN3NaO4S — CID 91937482

IUPACsodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2cc3c(Cl)cccc3n2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C27H22ClN3O4S.Na/c1-17-22-7-4-3-6-19(22)15-29-26(17)31(36(34,35)21-12-10-18(11-13-21)27(32)33)16-20-14-23-24(28)8-5-9-25(23)30(20)2;/h3-15H,16H2,1-2H3,(H,32,33);/q;+1/p-1
InChIKeyJVQMEQAEPDDRQL-UHFFFAOYSA-M
MW541.99 g/mol
LogP1.45
Rot. Bonds6

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

sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (PubChem CID 91937482) has the molecular formula C27H21ClN3NaO4S and a molecular weight of 541.99 g/mol. Its IUPAC name is sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
PubChem CID91937482
Molecular FormulaC27H21ClN3NaO4S
Molecular Weight541.99 g/mol
Exact Mass541.08
IUPAC Namesodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2cc3c(Cl)cccc3n2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C27H22ClN3O4S.Na/c1-17-22-7-4-3-6-19(22)15-29-26(17)31(36(34,35)21-12-10-18(11-13-21)27(32)33)16-20-14-23-24(28)8-5-9-25(23)30(20)2;/h3-15H,16H2,1-2H3,(H,32,33);/q;+1/p-1
InChIKeyJVQMEQAEPDDRQL-UHFFFAOYSA-M
XLogP1.45
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.99
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The IUPAC name of sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (CID 91937482) is sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is Cc1c(N(Cc2cc3c(Cl)cccc3n2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+].
What is the InChIKey of sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The InChIKey is JVQMEQAEPDDRQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22ClN3O4S.Na/c1-17-22-7-4-3-6-19(22)15-29-26(17)31(36(34,35)21-12-10-18(11-13-21)27(32)33)16-20-14-23-24(28)8-5-9-25(23)30(20)2;/h3-15H,16H2,1-2H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate has a molecular weight of 541.99 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 91937482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).