[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C30H26N4O7S — CID 25034891

About [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 25034891) has the molecular formula C30H26N4O7S and a molecular weight of 586.63 g/mol. Its IUPAC name is [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
• PubChem CID: 25034891
• Molecular Formula: C30H26N4O7S
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.15
• IUPAC Name: [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
• SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3c(-c4ccccc4)c4ccccc4c(=O)n3C)cc2)no1
• InChI: InChI=1S/C30H26N4O7S/c1-18-17-25(32-41-18)33-42(38,39)22-15-13-21(14-16-22)31-28(35)19(2)40-30(37)27-26(20-9-5-4-6-10-20)23-11-7-8-12-24(23)29(36)34(27)3/h4-17,19H,1-3H3,(H,31,35)(H,32,33)
• InChIKey: PKHOKKMQHAZPAG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 149.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?

The IUPAC name of [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 25034891) is [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

What is the SMILES notation for [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?

The canonical SMILES for [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)OC(=O)c3c(-c4ccccc4)c4ccccc4c(=O)n3C)cc2)no1.

What is the InChIKey of [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?

The InChIKey is PKHOKKMQHAZPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O7S/c1-18-17-25(32-41-18)33-42(38,39)22-15-13-21(14-16-22)31-28(35)19(2)40-30(37)27-26(20-9-5-4-6-10-20)23-11-7-8-12-24(23)29(36)34(27)3/h4-17,19H,1-3H3,(H,31,35)(H,32,33).

What are the key properties of [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?

[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 586.63 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 25034891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).