[3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate

C₂₀H₂₆N₄O₇S₂ — CID 90194360

About [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate

[3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate (PubChem CID 90194360) has the molecular formula C₂₀H₂₆N₄O₇S₂ and a molecular weight of 498.58 g/mol. Its IUPAC name is [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
• PubChem CID: 90194360
• Molecular Formula: C₂₀H₂₆N₄O₇S₂
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.12
• IUPAC Name: [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
• SMILES: CC(COS(C)(=O)=O)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H26N4O7S2/c1-14(13-30-32(5,26)27)12-24(33(28,29)23-19(25)31-20(2,3)4)16-6-7-17-15(10-16)8-9-22-18(17)11-21/h6-10,14H,12-13H2,1-5H3,(H,23,25)
• InChIKey: OWEYPSLLNAFGEY-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 155.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?

The IUPAC name of [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate (CID 90194360) is [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate.

What is the SMILES notation for [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?

The canonical SMILES for [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate is CC(COS(C)(=O)=O)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C.

What is the InChIKey of [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?

The InChIKey is OWEYPSLLNAFGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O7S2/c1-14(13-30-32(5,26)27)12-24(33(28,29)23-19(25)31-20(2,3)4)16-6-7-17-15(10-16)8-9-22-18(17)11-21/h6-10,14H,12-13H2,1-5H3,(H,23,25).

What are the key properties of [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?

[3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate has a molecular weight of 498.58 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate is sourced from PubChem (CID 90194360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90194360 — identifiers, structure, computed properties (public domain)

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