4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid

C26H18F6N2O5S — CID 88923648

IUPAC4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)nc(C(F)(F)F)c2ccccc12
InChIInChI=1S/C26H18F6N2O5S/c1-15-20-4-2-3-5-21(20)22(25(27,28)29)33-23(15)34(14-16-6-10-18(11-7-16)39-26(30,31)32)40(37,38)19-12-8-17(9-13-19)24(35)36/h2-13H,14H2,1H3,(H,35,36)
InChIKeyZDIYQYGIFQQCSB-UHFFFAOYSA-N
MW584.49 g/mol
LogP6.55
Rot. Bonds7

About 4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid

4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid (PubChem CID 88923648) has the molecular formula C26H18F6N2O5S and a molecular weight of 584.49 g/mol. Its IUPAC name is 4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
PubChem CID88923648
Molecular FormulaC26H18F6N2O5S
Molecular Weight584.49 g/mol
Exact Mass584.08
IUPAC Name4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)nc(C(F)(F)F)c2ccccc12
InChIInChI=1S/C26H18F6N2O5S/c1-15-20-4-2-3-5-21(20)22(25(27,28)29)33-23(15)34(14-16-6-10-18(11-7-16)39-26(30,31)32)40(37,38)19-12-8-17(9-13-19)24(35)36/h2-13H,14H2,1H3,(H,35,36)
InChIKeyZDIYQYGIFQQCSB-UHFFFAOYSA-N
XLogP6.55
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid (CID 88923648) is 4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)nc(C(F)(F)F)c2ccccc12.
What is the InChIKey of 4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The InChIKey is ZDIYQYGIFQQCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N2O5S/c1-15-20-4-2-3-5-21(20)22(25(27,28)29)33-23(15)34(14-16-6-10-18(11-7-16)39-26(30,31)32)40(37,38)19-12-8-17(9-13-19)24(35)36/h2-13H,14H2,1H3,(H,35,36).
What are the key properties of 4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid has a molecular weight of 584.49 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-1-(trifluoromethyl)isoquinolin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 88923648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).