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

C36H32N4O7S — CID 69331157

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

N-(benzenesulfonyl)-2-[[1-(1,3-dioxoisoindol-2-yl)isoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 69331157) has the molecular formula C36H32N4O7S and a molecular weight of 664.74 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[[1-(1,3-dioxoisoindol-2-yl)isoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-2-[[1-(1,3-dioxoisoindol-2-yl)isoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
• PubChem CID: 69331157
• Molecular Formula: C36H32N4O7S
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.20
• IUPAC Name: N-(benzenesulfonyl)-2-[[1-(1,3-dioxoisoindol-2-yl)isoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
• SMILES: CCOc1cc(C(Nc2ccc3c(N4C(=O)c5ccccc5C4=O)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
• InChI: InChI=1S/C36H32N4O7S/c1-4-46-31-21-24(14-17-30(31)47-22(2)3)32(34(41)39-48(44,45)26-10-6-5-7-11-26)38-25-15-16-27-23(20-25)18-19-37-33(27)40-35(42)28-12-8-9-13-29(28)36(40)43/h5-22,32,38H,4H2,1-3H3,(H,39,41)
• InChIKey: CBRGHAYNXXLSOX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(benzenesulfonyl)-2-[[1-(1,3-dioxoisoindol-2-yl)isoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 69331157) is N-(benzenesulfonyl)-2-[[1-(1,3-dioxoisoindol-2-yl)isoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

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

The canonical SMILES for N-(benzenesulfonyl)-2-[[1-(1,3-dioxoisoindol-2-yl)isoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N4C(=O)c5ccccc5C4=O)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C.

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

The InChIKey is CBRGHAYNXXLSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O7S/c1-4-46-31-21-24(14-17-30(31)47-22(2)3)32(34(41)39-48(44,45)26-10-6-5-7-11-26)38-25-15-16-27-23(20-25)18-19-37-33(27)40-35(42)28-12-8-9-13-29(28)36(40)43/h5-22,32,38H,4H2,1-3H3,(H,39,41).

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

N-(benzenesulfonyl)-2-[[1-(1,3-dioxoisoindol-2-yl)isoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 664.74 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-2-[[1-(1,3-dioxoisoindol-2-yl)isoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 69331157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).