4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide

C33H28F3N3O4S — CID 22596343

IUPAC4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc3ccncc3c2)cc1
InChIInChI=1S/C33H28F3N3O4S/c1-32(2,3)39-44(41,42)30-7-5-4-6-27(30)22-8-10-23(11-9-22)31(40)38-28-19-25(33(34,35)36)13-15-29(28)43-26-14-12-21-16-17-37-20-24(21)18-26/h4-20,39H,1-3H3,(H,38,40)
InChIKeyBOAMPOYEYKZZFG-UHFFFAOYSA-N
MW619.67 g/mol
LogP8.04
Rot. Bonds7

About 4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide

4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 22596343) has the molecular formula C33H28F3N3O4S and a molecular weight of 619.67 g/mol. Its IUPAC name is 4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID22596343
Molecular FormulaC33H28F3N3O4S
Molecular Weight619.67 g/mol
Exact Mass619.18
IUPAC Name4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc3ccncc3c2)cc1
InChIInChI=1S/C33H28F3N3O4S/c1-32(2,3)39-44(41,42)30-7-5-4-6-27(30)22-8-10-23(11-9-22)31(40)38-28-19-25(33(34,35)36)13-15-29(28)43-26-14-12-21-16-17-37-20-24(21)18-26/h4-20,39H,1-3H3,(H,38,40)
InChIKeyBOAMPOYEYKZZFG-UHFFFAOYSA-N
XLogP8.04
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide (CID 22596343) is 4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc3ccncc3c2)cc1.
What is the InChIKey of 4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BOAMPOYEYKZZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O4S/c1-32(2,3)39-44(41,42)30-7-5-4-6-27(30)22-8-10-23(11-9-22)31(40)38-28-19-25(33(34,35)36)13-15-29(28)43-26-14-12-21-16-17-37-20-24(21)18-26/h4-20,39H,1-3H3,(H,38,40).
What are the key properties of 4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide?
4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 619.67 g/mol, XLogP of 8.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 22596343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).