2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide

C25H33N3O6S — CID 132726369

About 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132726369) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
• PubChem CID: 132726369
• Molecular Formula: C25H33N3O6S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C25H33N3O6S/c1-5-6-12-26-25(30)19(3)27(15-20-9-7-8-18(2)13-20)24(29)16-28(35(4,31)32)21-10-11-22-23(14-21)34-17-33-22/h7-11,13-14,19H,5-6,12,15-17H2,1-4H3,(H,26,30)
• InChIKey: OFKOBIINSQOBHA-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide?

The IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide (CID 132726369) is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide.

What is the SMILES notation for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide?

The canonical SMILES for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide?

The InChIKey is OFKOBIINSQOBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-5-6-12-26-25(30)19(3)27(15-20-9-7-8-18(2)13-20)24(29)16-28(35(4,31)32)21-10-11-22-23(14-21)34-17-33-22/h7-11,13-14,19H,5-6,12,15-17H2,1-4H3,(H,26,30).

What are the key properties of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide?

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 503.62 g/mol, XLogP of 2.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132726369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).