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

C28H30N4O5S — CID 10392348

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

2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 10392348) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
• PubChem CID: 10392348
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
• SMILES: CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
• InChI: InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)
• InChIKey: ICZUITMFGXCICW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 132.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 10392348) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

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

The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C.

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

The InChIKey is ICZUITMFGXCICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33).

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

2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 534.64 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 10392348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).