2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide

C28H31N3O3S — CID 1064359

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide (PubChem CID 1064359) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide
• PubChem CID: 1064359
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide
• SMILES: CC(C)CNC(=O)c1cc(NS(=O)(=O)C=Cc2ccccc2)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C28H31N3O3S/c1-21(2)19-29-28(32)26-18-25(30-35(33,34)17-15-22-8-4-3-5-9-22)12-13-27(26)31-16-14-23-10-6-7-11-24(23)20-31/h3-13,15,17-18,21,30H,14,16,19-20H2,1-2H3,(H,29,32)
• InChIKey: ODTBCTLLOZDAAF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide (CID 1064359) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide is CC(C)CNC(=O)c1cc(NS(=O)(=O)C=Cc2ccccc2)ccc1N1CCc2ccccc2C1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide?

The InChIKey is ODTBCTLLOZDAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-21(2)19-29-28(32)26-18-25(30-35(33,34)17-15-22-8-4-3-5-9-22)12-13-27(26)31-16-14-23-10-6-7-11-24(23)20-31/h3-13,15,17-18,21,30H,14,16,19-20H2,1-2H3,(H,29,32).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide has a molecular weight of 489.64 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(2-phenylethenylsulfonylamino)benzamide is sourced from PubChem (CID 1064359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).