ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

C26H23F2N3O4S — CID 118283039

IUPACethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(CF)n2)c2ncc3ccccc3c2C)cc1
InChIInChI=1S/C26H23F2N3O4S/c1-3-35-26(32)18-8-11-21(12-9-18)36(33,34)31(16-20-10-13-23(28)24(14-27)30-20)25-17(2)22-7-5-4-6-19(22)15-29-25/h4-13,15H,3,14,16H2,1-2H3
InChIKeyFBGHTWVYFHRTJK-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.12
Rot. Bonds8

About ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate

ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (PubChem CID 118283039) has the molecular formula C26H23F2N3O4S and a molecular weight of 511.55 g/mol. Its IUPAC name is ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
PubChem CID118283039
Molecular FormulaC26H23F2N3O4S
Molecular Weight511.55 g/mol
Exact Mass511.14
IUPAC Nameethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(CF)n2)c2ncc3ccccc3c2C)cc1
InChIInChI=1S/C26H23F2N3O4S/c1-3-35-26(32)18-8-11-21(12-9-18)36(33,34)31(16-20-10-13-23(28)24(14-27)30-20)25-17(2)22-7-5-4-6-19(22)15-29-25/h4-13,15H,3,14,16H2,1-2H3
InChIKeyFBGHTWVYFHRTJK-UHFFFAOYSA-N
XLogP5.12
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate with MolForge

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Related Compounds

4-[[4-[Difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937525
Sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937526
Ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
Ethyl 4-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzoate
CID 40225226
4-{[[4-(1-Ethoxy-2,2,2-trifluoro-1-methylethyl)benzyl](4-methylisoquinolin-3-yl)amino]sulfonyl}benzoic acid
CID 66547443
4-[(4-Tert-butylphenyl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 66547611
4-[(4-Methylisoquinolin-3-yl)-[[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66548122
4-[[4-[Cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 66548298
Sodium;4-[[5-fluoro-6-(trifluoromethyl)pyridin-2-yl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 68289725
4-[(4-Methylisoquinolin-3-yl)-[(1-phenylpiperidin-4-yl)methyl]sulfamoyl]benzoic acid
CID 68309474
4-[(4-Methylisoquinolin-3-yl)-[(6-phenyl-3-pyridinyl)methyl]sulfamoyl]benzoic acid
CID 68310498
4-[[4-(3-Fluorophenyl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 68310792

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate (CID 118283039) is ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)c(CF)n2)c2ncc3ccccc3c2C)cc1.
What is the InChIKey of ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
The InChIKey is FBGHTWVYFHRTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4S/c1-3-35-26(32)18-8-11-21(12-9-18)36(33,34)31(16-20-10-13-23(28)24(14-27)30-20)25-17(2)22-7-5-4-6-19(22)15-29-25/h4-13,15H,3,14,16H2,1-2H3.
What are the key properties of ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate?
ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate has a molecular weight of 511.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-fluoro-6-(fluoromethyl)-2-pyridinyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 118283039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).