2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide

C28H30N4O6S — CID 10007730

About 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide (PubChem CID 10007730) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide
• PubChem CID: 10007730
• Molecular Formula: C28H30N4O6S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2O)ccc1OC(C)C
• InChI: InChI=1S/C28H30N4O6S/c1-4-37-24-16-19(9-12-23(24)38-17(2)3)26(28(34)32-39(35,36)25-8-6-5-7-22(25)33)31-20-10-11-21-18(15-20)13-14-30-27(21)29/h5-17,26,31,33H,4H2,1-3H3,(H2,29,30)(H,32,34)
• InChIKey: GMKSTHFVXWMULX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 152.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide?

The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide (CID 10007730) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide.

What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide?

The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2O)ccc1OC(C)C.

What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide?

The InChIKey is GMKSTHFVXWMULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-4-37-24-16-19(9-12-23(24)38-17(2)3)26(28(34)32-39(35,36)25-8-6-5-7-22(25)33)31-20-10-11-21-18(15-20)13-14-30-27(21)29/h5-17,26,31,33H,4H2,1-3H3,(H2,29,30)(H,32,34).

What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide?

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide has a molecular weight of 550.64 g/mol, XLogP of 4.37, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide is sourced from PubChem (CID 10007730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).