[[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate

C27H21F4N3O7S2 — CID 160845218

About [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate

[[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate (PubChem CID 160845218) has the molecular formula C27H21F4N3O7S2 and a molecular weight of 639.61 g/mol. Its IUPAC name is [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate.

Molecular Properties

• Compound Name: [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate
• PubChem CID: 160845218
• Molecular Formula: C27H21F4N3O7S2
• Molecular Weight: 639.61 g/mol
• Exact Mass: 639.08
• IUPAC Name: [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate
• SMILES: CCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C27H21F4N3O7S2/c1-2-33(42(37,38)20-11-7-18(8-12-20)25(36)27(29,30)31)24-15-32-26(23-6-4-3-5-22(23)24)34(16-41-17-35)43(39,40)21-13-9-19(28)10-14-21/h3-15,17H,2,16H2,1H3
• InChIKey: SIOAUVHCDHILFI-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 131.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate?

The IUPAC name of [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate (CID 160845218) is [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate.

What is the SMILES notation for [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate?

The canonical SMILES for [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate is CCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)S(=O)(=O)c1ccc(C(=O)C(F)(F)F)cc1.

What is the InChIKey of [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate?

The InChIKey is SIOAUVHCDHILFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O7S2/c1-2-33(42(37,38)20-11-7-18(8-12-20)25(36)27(29,30)31)24-15-32-26(23-6-4-3-5-22(23)24)34(16-41-17-35)43(39,40)21-13-9-19(28)10-14-21/h3-15,17H,2,16H2,1H3.

What are the key properties of [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate?

[[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate has a molecular weight of 639.61 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate is sourced from PubChem (CID 160845218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).