2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid

C27H24F3N3O8S2 — CID 153349927

About 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid

2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid (PubChem CID 153349927) has the molecular formula C27H24F3N3O8S2 and a molecular weight of 639.63 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid
• PubChem CID: 153349927
• Molecular Formula: C27H24F3N3O8S2
• Molecular Weight: 639.63 g/mol
• Exact Mass: 639.10
• IUPAC Name: 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)O)c2ncc(S(=O)(=O)Nc3ccc(CC(F)(F)F)cc3OC)c3ccccc23)cc1
• InChI: InChI=1S/C27H24F3N3O8S2/c1-40-18-8-10-19(11-9-18)43(38,39)33(16-25(34)35)26-21-6-4-3-5-20(21)24(15-31-26)42(36,37)32-22-12-7-17(13-23(22)41-2)14-27(28,29)30/h3-13,15,32H,14,16H2,1-2H3,(H,34,35)
• InChIKey: DFTLRJDLYBVNAV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 152.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid (CID 153349927) is 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid.

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

The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ncc(S(=O)(=O)Nc3ccc(CC(F)(F)F)cc3OC)c3ccccc23)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid?

The InChIKey is DFTLRJDLYBVNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O8S2/c1-40-18-8-10-19(11-9-18)43(38,39)33(16-25(34)35)26-21-6-4-3-5-20(21)24(15-31-26)42(36,37)32-22-12-7-17(13-23(22)41-2)14-27(28,29)30/h3-13,15,32H,14,16H2,1-2H3,(H,34,35).

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

2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid has a molecular weight of 639.63 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetic acid is sourced from PubChem (CID 153349927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).