N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide

C21H17N7O7S — CID 122313345

About N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide

N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide (PubChem CID 122313345) has the molecular formula C21H17N7O7S and a molecular weight of 511.48 g/mol. Its IUPAC name is N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
• PubChem CID: 122313345
• Molecular Formula: C21H17N7O7S
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.09
• IUPAC Name: N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
• SMILES: Cc1nc(Oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)cc(-n2ccnc2)n1
• InChI: InChI=1S/C21H17N7O7S/c1-13-18(27(29)30)9-17(10-19(13)28(31)32)36(33,34)25-15-3-5-16(6-4-15)35-21-11-20(23-14(2)24-21)26-8-7-22-12-26/h3-12,25H,1-2H3
• InChIKey: VUIWBRBOMMQKLP-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 185.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?

The IUPAC name of N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide (CID 122313345) is N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide.

What is the SMILES notation for N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?

The canonical SMILES for N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide is Cc1nc(Oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)cc(-n2ccnc2)n1.

What is the InChIKey of N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?

The InChIKey is VUIWBRBOMMQKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O7S/c1-13-18(27(29)30)9-17(10-19(13)28(31)32)36(33,34)25-15-3-5-16(6-4-15)35-21-11-20(23-14(2)24-21)26-8-7-22-12-26/h3-12,25H,1-2H3.

What are the key properties of N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?

N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide has a molecular weight of 511.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)oxyphenyl]-4-methyl-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 122313345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).