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

C28H19F6N2NaO4S — CID 91937551

IUPACsodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)c2ncc3ccccc3c2C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C28H20F6N2O4S.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
InChIKeyXLXYGZRIJOBTSA-UHFFFAOYSA-M
MW616.52 g/mol
LogP2.66
Rot. Bonds8

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

sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate (PubChem CID 91937551) has the molecular formula C28H19F6N2NaO4S and a molecular weight of 616.52 g/mol. Its IUPAC name is sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
PubChem CID91937551
Molecular FormulaC28H19F6N2NaO4S
Molecular Weight616.52 g/mol
Exact Mass616.09
IUPAC Namesodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)c2ncc3ccccc3c2C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C28H20F6N2O4S.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
InChIKeyXLXYGZRIJOBTSA-UHFFFAOYSA-M
XLogP2.66
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate with MolForge

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Related Compounds

sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937416
sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937401
4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937417
sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate
CID 91937478
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
CID 131709581
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
N-(3-cyclopropylimidazo[1,2-a]pyridin-2-yl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-pyrazol-1-ylpyridine-3-sulfonamide
CID 57377844
4-[(4-methylisoquinolin-3-yl)-[[4-[[1-(trifluoromethyl)cyclopropyl]methyl]phenyl]methyl]sulfamoyl]benzoic acid
CID 91937511
sodium 4-[(6-chloro-1-methylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 140629141
4-[(4-methylisoquinolin-3-yl)-[[4-(3,3,4,4,4-pentafluoro-2-hydroxybutan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937495
N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 141343328
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
CID 73438328

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate?
The IUPAC name of sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate (CID 91937551) is sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate.
What is the SMILES notation for sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate?
The canonical SMILES for sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate is O=C([O-])c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)C3CC3)c(F)c2)c2ncc3ccccc3c2C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate?
The InChIKey is XLXYGZRIJOBTSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H20F6N2O4S.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-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate?
sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate has a molecular weight of 616.52 g/mol, XLogP of 2.66, 8 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-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate is sourced from PubChem (CID 91937551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).