2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid

C28H18F9N3O7S2 — CID 139570918

About 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid

2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid (PubChem CID 139570918) has the molecular formula C28H18F9N3O7S2 and a molecular weight of 743.58 g/mol. Its IUPAC name is 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
• PubChem CID: 139570918
• Molecular Formula: C28H18F9N3O7S2
• Molecular Weight: 743.58 g/mol
• Exact Mass: 743.04
• IUPAC Name: 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
• SMILES: O=C(O)CN(c1ncc(N(CC(F)(F)F)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C28H18F9N3O7S2/c29-26(30,31)15-40(49(46,47)19-11-7-17(8-12-19)27(32,33)34)22-13-38-25(21-4-2-1-3-20(21)22)39(14-23(41)42)48(44,45)18-9-5-16(6-10-18)24(43)28(35,36)37/h1-13H,14-15H2,(H,41,42)
• InChIKey: ROZHAQDBSUPSQT-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 142.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.58
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid?

The IUPAC name of 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid (CID 139570918) is 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid?

The canonical SMILES for 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid is O=C(O)CN(c1ncc(N(CC(F)(F)F)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(C(=O)C(F)(F)F)cc1.

What is the InChIKey of 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid?

The InChIKey is ROZHAQDBSUPSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F9N3O7S2/c29-26(30,31)15-40(49(46,47)19-11-7-17(8-12-19)27(32,33)34)22-13-38-25(21-4-2-1-3-20(21)22)39(14-23(41)42)48(44,45)18-9-5-16(6-10-18)24(43)28(35,36)37/h1-13H,14-15H2,(H,41,42).

What are the key properties of 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid?

2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid has a molecular weight of 743.58 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid is sourced from PubChem (CID 139570918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).