sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

C28H24FN2NaO5S — CID 91937416

IUPACsodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2ccc(OCC3CC3)c(F)c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C28H25FN2O5S.Na/c1-18-24-5-3-2-4-22(24)15-30-27(18)31(37(34,35)23-11-9-21(10-12-23)28(32)33)16-20-8-13-26(25(29)14-20)36-17-19-6-7-19;/h2-5,8-15,19H,6-7,16-17H2,1H3,(H,32,33);/q;+1/p-1
InChIKeyCEQBDTBRJCGBRK-UHFFFAOYSA-M
MW542.56 g/mol
LogP1.23
Rot. Bonds9

About sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (PubChem CID 91937416) has the molecular formula C28H24FN2NaO5S and a molecular weight of 542.56 g/mol. Its IUPAC name is sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
PubChem CID91937416
Molecular FormulaC28H24FN2NaO5S
Molecular Weight542.56 g/mol
Exact Mass542.13
IUPAC Namesodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCc1c(N(Cc2ccc(OCC3CC3)c(F)c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+]
InChIInChI=1S/C28H25FN2O5S.Na/c1-18-24-5-3-2-4-22(24)15-30-27(18)31(37(34,35)23-11-9-21(10-12-23)28(32)33)16-20-8-13-26(25(29)14-20)36-17-19-6-7-19;/h2-5,8-15,19H,6-7,16-17H2,1H3,(H,32,33);/q;+1/p-1
InChIKeyCEQBDTBRJCGBRK-UHFFFAOYSA-M
XLogP1.23
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The IUPAC name of sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (CID 91937416) is sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is Cc1c(N(Cc2ccc(OCC3CC3)c(F)c2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)ncc2ccccc12.[Na+].
What is the InChIKey of sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The InChIKey is CEQBDTBRJCGBRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25FN2O5S.Na/c1-18-24-5-3-2-4-22(24)15-30-27(18)31(37(34,35)23-11-9-21(10-12-23)28(32)33)16-20-8-13-26(25(29)14-20)36-17-19-6-7-19;/h2-5,8-15,19H,6-7,16-17H2,1H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate has a molecular weight of 542.56 g/mol, XLogP of 1.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 91937416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).