sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate

C30H24F3N2NaO4S — CID 91937526

IUPACsodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)c2ncc3ccccc3c2C2CC2)cc1.[Na+]
InChIInChI=1S/C30H25F3N2O4S.Na/c31-26-15-18(5-14-25(26)30(32,33)22-10-11-22)17-35(40(38,39)23-12-8-20(9-13-23)29(36)37)28-27(19-6-7-19)24-4-2-1-3-21(24)16-34-28;/h1-5,8-9,12-16,19,22H,6-7,10-11,17H2,(H,36,37);/q;+1/p-1
InChIKeyYXCVJVQGGQGSQX-UHFFFAOYSA-M
MW588.58 g/mol
LogP2.52
Rot. Bonds9

About sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate

sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate (PubChem CID 91937526) has the molecular formula C30H24F3N2NaO4S and a molecular weight of 588.58 g/mol. Its IUPAC name is sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate
PubChem CID91937526
Molecular FormulaC30H24F3N2NaO4S
Molecular Weight588.58 g/mol
Exact Mass588.13
IUPAC Namesodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)c2ncc3ccccc3c2C2CC2)cc1.[Na+]
InChIInChI=1S/C30H25F3N2O4S.Na/c31-26-15-18(5-14-25(26)30(32,33)22-10-11-22)17-35(40(38,39)23-12-8-20(9-13-23)29(36)37)28-27(19-6-7-19)24-4-2-1-3-21(24)16-34-28;/h1-5,8-9,12-16,19,22H,6-7,10-11,17H2,(H,36,37);/q;+1/p-1
InChIKeyYXCVJVQGGQGSQX-UHFFFAOYSA-M
XLogP2.52
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.58
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate?
The IUPAC name of sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate (CID 91937526) is sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate is O=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)c2ncc3ccccc3c2C2CC2)cc1.[Na+].
What is the InChIKey of sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate?
The InChIKey is YXCVJVQGGQGSQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H25F3N2O4S.Na/c31-26-15-18(5-14-25(26)30(32,33)22-10-11-22)17-35(40(38,39)23-12-8-20(9-13-23)29(36)37)28-27(19-6-7-19)24-4-2-1-3-21(24)16-34-28;/h1-5,8-9,12-16,19,22H,6-7,10-11,17H2,(H,36,37);/q;+1/p-1.
What are the key properties of sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate?
sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate has a molecular weight of 588.58 g/mol, XLogP of 2.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 91937526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).