2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide

C28H33N3O3S — CID 42751709

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide (PubChem CID 42751709) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
• PubChem CID: 42751709
• Molecular Formula: C28H33N3O3S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
• SMILES: Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NC(C)C)c2)c(C)c1
• InChI: InChI=1S/C28H33N3O3S/c1-18(2)29-28(32)25-16-24(30-35(33,34)27-20(4)14-19(3)15-21(27)5)10-11-26(25)31-13-12-22-8-6-7-9-23(22)17-31/h6-11,14-16,18,30H,12-13,17H2,1-5H3,(H,29,32)
• InChIKey: GSOZJUSZODNLOH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.11
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-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide (CID 42751709) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NC(C)C)c2)c(C)c1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide?

The InChIKey is GSOZJUSZODNLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-18(2)29-28(32)25-16-24(30-35(33,34)27-20(4)14-19(3)15-21(27)5)10-11-26(25)31-13-12-22-8-6-7-9-23(22)17-31/h6-11,14-16,18,30H,12-13,17H2,1-5H3,(H,29,32).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide has a molecular weight of 491.66 g/mol, XLogP of 5.11, 6 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-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 42751709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).