N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide

C26H22F3N3O4S — CID 91937554

IUPACN-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C)cc1
InChIInChI=1S/C26H22F3N3O4S/c1-17-23-6-4-3-5-20(23)15-31-24(17)32(16-18-7-11-21(12-8-18)36-26(27,28)29)37(34,35)22-13-9-19(10-14-22)25(33)30-2/h3-15H,16H2,1-2H3,(H,30,33)
InChIKeyBDDZITYAQPYESO-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.20
Rot. Bonds7

About N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide

N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide (PubChem CID 91937554) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide
PubChem CID91937554
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC NameN-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C)cc1
InChIInChI=1S/C26H22F3N3O4S/c1-17-23-6-4-3-5-20(23)15-31-24(17)32(16-18-7-11-21(12-8-18)36-26(27,28)29)37(34,35)22-13-9-19(10-14-22)25(33)30-2/h3-15H,16H2,1-2H3,(H,30,33)
InChIKeyBDDZITYAQPYESO-UHFFFAOYSA-N
XLogP5.20
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide?
The IUPAC name of N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide (CID 91937554) is N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide.
What is the SMILES notation for N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide?
The canonical SMILES for N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide is CNC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C)cc1.
What is the InChIKey of N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide?
The InChIKey is BDDZITYAQPYESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-17-23-6-4-3-5-20(23)15-31-24(17)32(16-18-7-11-21(12-8-18)36-26(27,28)29)37(34,35)22-13-9-19(10-14-22)25(33)30-2/h3-15H,16H2,1-2H3,(H,30,33).
What are the key properties of N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide?
N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide has a molecular weight of 529.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide is sourced from PubChem (CID 91937554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).