(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid

C27H24ClN3O6S — CID 90811637

About (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid

(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid (PubChem CID 90811637) has the molecular formula C27H24ClN3O6S and a molecular weight of 554.02 g/mol. Its IUPAC name is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid
• PubChem CID: 90811637
• Molecular Formula: C27H24ClN3O6S
• Molecular Weight: 554.02 g/mol
• Exact Mass: 553.11
• IUPAC Name: (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid
• SMILES: O=C(O)[C@@H](CCn1c(O)c2n(c1=O)Cc1ccccc1C2)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H24ClN3O6S/c28-21-9-5-17(6-10-21)18-7-11-22(12-8-18)38(36,37)29-23(26(33)34)13-14-30-25(32)24-15-19-3-1-2-4-20(19)16-31(24)27(30)35/h1-12,23,29,32H,13-16H2,(H,33,34)/t23-/m1/s1
• InChIKey: AVUVWHLQRAYOKP-HSZRJFAPSA-N
• XLogP: 3.45
• TPSA: 130.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.02
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid?

The IUPAC name of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid (CID 90811637) is (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid.

What is the SMILES notation for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid?

The canonical SMILES for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid is O=C(O)[C@@H](CCn1c(O)c2n(c1=O)Cc1ccccc1C2)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.

What is the InChIKey of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid?

The InChIKey is AVUVWHLQRAYOKP-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H24ClN3O6S/c28-21-9-5-17(6-10-21)18-7-11-22(12-8-18)38(36,37)29-23(26(33)34)13-14-30-25(32)24-15-19-3-1-2-4-20(19)16-31(24)27(30)35/h1-12,23,29,32H,13-16H2,(H,33,34)/t23-/m1/s1.

What are the key properties of (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid?

(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid has a molecular weight of 554.02 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4-(1-hydroxy-3-oxo-5,10-dihydroimidazo[1,5-b]isoquinolin-2-yl)butanoic acid is sourced from PubChem (CID 90811637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).