sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate

C28H19ClF5N2NaO4S — CID 91937548

IUPACsodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(Cl)c2)c2ncc3ccccc3c2C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C28H20ClF5N2O4S.Na/c29-23-13-16(5-12-22(23)27(30,31)19-8-9-19)15-36(41(39,40)20-10-6-17(7-11-20)26(37)38)25-24(28(32,33)34)21-4-2-1-3-18(21)14-35-25;/h1-7,10-14,19H,8-9,15H2,(H,37,38);/q;+1/p-1
InChIKeyAFSGKCFDHIQJOP-UHFFFAOYSA-M
MW632.97 g/mol
LogP3.17
Rot. Bonds8

About sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate

sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate (PubChem CID 91937548) has the molecular formula C28H19ClF5N2NaO4S and a molecular weight of 632.97 g/mol. Its IUPAC name is sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
PubChem CID91937548
Molecular FormulaC28H19ClF5N2NaO4S
Molecular Weight632.97 g/mol
Exact Mass632.06
IUPAC Namesodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(Cl)c2)c2ncc3ccccc3c2C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C28H20ClF5N2O4S.Na/c29-23-13-16(5-12-22(23)27(30,31)19-8-9-19)15-36(41(39,40)20-10-6-17(7-11-20)26(37)38)25-24(28(32,33)34)21-4-2-1-3-18(21)14-35-25;/h1-7,10-14,19H,8-9,15H2,(H,37,38);/q;+1/p-1
InChIKeyAFSGKCFDHIQJOP-UHFFFAOYSA-M
XLogP3.17
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.97
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate?
The IUPAC name of sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate (CID 91937548) is sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate is O=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(Cl)c2)c2ncc3ccccc3c2C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate?
The InChIKey is AFSGKCFDHIQJOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H20ClF5N2O4S.Na/c29-23-13-16(5-12-22(23)27(30,31)19-8-9-19)15-36(41(39,40)20-10-6-17(7-11-20)26(37)38)25-24(28(32,33)34)21-4-2-1-3-18(21)14-35-25;/h1-7,10-14,19H,8-9,15H2,(H,37,38);/q;+1/p-1.
What are the key properties of sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate?
sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate has a molecular weight of 632.97 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate is sourced from PubChem (CID 91937548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).