2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide

C26H29IN2O4S — CID 43897807

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (PubChem CID 43897807) has the molecular formula C26H29IN2O4S and a molecular weight of 592.50 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
• PubChem CID: 43897807
• Molecular Formula: C26H29IN2O4S
• Molecular Weight: 592.50 g/mol
• Exact Mass: 592.09
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
• SMILES: CC(C)Oc1ccc(CCCNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C26H29IN2O4S/c1-20(2)33-24-16-10-21(11-17-24)7-6-18-28-26(30)19-29(23-14-12-22(27)13-15-23)34(31,32)25-8-4-3-5-9-25/h3-5,8-17,20H,6-7,18-19H2,1-2H3,(H,28,30)
• InChIKey: YFPXIJFRULCIHA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (CID 43897807) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is CC(C)Oc1ccc(CCCNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

The InChIKey is YFPXIJFRULCIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29IN2O4S/c1-20(2)33-24-16-10-21(11-17-24)7-6-18-28-26(30)19-29(23-14-12-22(27)13-15-23)34(31,32)25-8-4-3-5-9-25/h3-5,8-17,20H,6-7,18-19H2,1-2H3,(H,28,30).

What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide has a molecular weight of 592.50 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is sourced from PubChem (CID 43897807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).