sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

C28H23ClN3NaO4S — CID 91937474

IUPACsodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCCn1c(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc2cc(Cl)ccc21.[Na+]
InChIInChI=1S/C28H24ClN3O4S.Na/c1-3-31-23(15-21-14-22(29)10-13-26(21)31)17-32(27-18(2)25-7-5-4-6-20(25)16-30-27)37(35,36)24-11-8-19(9-12-24)28(33)34;/h4-16H,3,17H2,1-2H3,(H,33,34);/q;+1/p-1
InChIKeyMMDBXXMNAKZRSU-UHFFFAOYSA-M
MW556.02 g/mol
LogP1.93
Rot. Bonds7

About sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (PubChem CID 91937474) has the molecular formula C28H23ClN3NaO4S and a molecular weight of 556.02 g/mol. Its IUPAC name is sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
PubChem CID91937474
Molecular FormulaC28H23ClN3NaO4S
Molecular Weight556.02 g/mol
Exact Mass555.10
IUPAC Namesodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCCn1c(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc2cc(Cl)ccc21.[Na+]
InChIInChI=1S/C28H24ClN3O4S.Na/c1-3-31-23(15-21-14-22(29)10-13-26(21)31)17-32(27-18(2)25-7-5-4-6-20(25)16-30-27)37(35,36)24-11-8-19(9-12-24)28(33)34;/h4-16H,3,17H2,1-2H3,(H,33,34);/q;+1/p-1
InChIKeyMMDBXXMNAKZRSU-UHFFFAOYSA-M
XLogP1.93
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.02
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The IUPAC name of sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (CID 91937474) is sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is CCn1c(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc2cc(Cl)ccc21.[Na+].
What is the InChIKey of sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The InChIKey is MMDBXXMNAKZRSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24ClN3O4S.Na/c1-3-31-23(15-21-14-22(29)10-13-26(21)31)17-32(27-18(2)25-7-5-4-6-20(25)16-30-27)37(35,36)24-11-8-19(9-12-24)28(33)34;/h4-16H,3,17H2,1-2H3,(H,33,34);/q;+1/p-1.
What are the key properties of sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate has a molecular weight of 556.02 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 91937474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).