N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide

C24H25IN2O4S — CID 56969727

About N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide (PubChem CID 56969727) has the molecular formula C24H25IN2O4S and a molecular weight of 564.45 g/mol. Its IUPAC name is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide.

Molecular Properties

• Compound Name: N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide
• PubChem CID: 56969727
• Molecular Formula: C24H25IN2O4S
• Molecular Weight: 564.45 g/mol
• Exact Mass: 564.06
• IUPAC Name: N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide
• SMILES: Cc1ccc(C)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C24H25IN2O4S/c1-16-5-6-17(2)19(13-16)15-31-23-14-21(11-12-22(23)27(3)32(4,29)30)26-24(28)18-7-9-20(25)10-8-18/h5-14H,15H2,1-4H3,(H,26,28)
• InChIKey: NBHNOOZVXYIEFE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide?

The IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide (CID 56969727) is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide.

What is the SMILES notation for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide?

The canonical SMILES for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide is Cc1ccc(C)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2N(C)S(C)(=O)=O)c1.

What is the InChIKey of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide?

The InChIKey is NBHNOOZVXYIEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN2O4S/c1-16-5-6-17(2)19(13-16)15-31-23-14-21(11-12-22(23)27(3)32(4,29)30)26-24(28)18-7-9-20(25)10-8-18/h5-14H,15H2,1-4H3,(H,26,28).

What are the key properties of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide?

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide has a molecular weight of 564.45 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide is sourced from PubChem (CID 56969727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).