2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H38IN3O4S — CID 133233025

About 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133233025) has the molecular formula C35H38IN3O4S and a molecular weight of 723.68 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133233025
• Molecular Formula: C35H38IN3O4S
• Molecular Weight: 723.68 g/mol
• Exact Mass: 723.16
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C35H38IN3O4S/c1-26(2)23-37-35(41)33(22-28-12-6-4-7-13-28)38(24-29-14-10-11-27(3)21-29)34(40)25-39(31-19-17-30(36)18-20-31)44(42,43)32-15-8-5-9-16-32/h4-21,26,33H,22-25H2,1-3H3,(H,37,41)
• InChIKey: LJFMLWKTKPYODQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.68
LogP ≤ 5	6.21
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 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133233025) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)c1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is LJFMLWKTKPYODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38IN3O4S/c1-26(2)23-37-35(41)33(22-28-12-6-4-7-13-28)38(24-29-14-10-11-27(3)21-29)34(40)25-39(31-19-17-30(36)18-20-31)44(42,43)32-15-8-5-9-16-32/h4-21,26,33H,22-25H2,1-3H3,(H,37,41).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 723.68 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133233025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).