2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide

C28H25N5O5S — CID 110161712

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide (PubChem CID 110161712) has the molecular formula C28H25N5O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
• PubChem CID: 110161712
• Molecular Formula: C28H25N5O5S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.16
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
• SMILES: Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
• InChI: InChI=1S/C28H25N5O5S/c1-19-7-6-8-20(15-19)16-24-23(27(34)31-39(37,38)26-12-5-4-11-25(26)33(35)36)17-29-28(30-24)32-14-13-21-9-2-3-10-22(21)18-32/h2-12,15,17H,13-14,16,18H2,1H3,(H,31,34)
• InChIKey: MOKSVLWVEIXICL-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide (CID 110161712) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide is Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide?

The InChIKey is MOKSVLWVEIXICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5S/c1-19-7-6-8-20(15-19)16-24-23(27(34)31-39(37,38)26-12-5-4-11-25(26)33(35)36)17-29-28(30-24)32-14-13-21-9-2-3-10-22(21)18-32/h2-12,15,17H,13-14,16,18H2,1H3,(H,31,34).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide has a molecular weight of 543.61 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide is sourced from PubChem (CID 110161712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).