2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide

C28H39N3O6S — CID 132737308

About 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132737308) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
• PubChem CID: 132737308
• Molecular Formula: C28H39N3O6S
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C28H39N3O6S/c1-6-21(4)29-28(33)24(7-2)30(18-22-11-8-10-20(3)16-22)27(32)12-9-15-31(38(5,34)35)23-13-14-25-26(17-23)37-19-36-25/h8,10-11,13-14,16-17,21,24H,6-7,9,12,15,18-19H2,1-5H3,(H,29,33)
• InChIKey: HAZZSOXQQPCJKH-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?

The IUPAC name of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide (CID 132737308) is 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide.

What is the SMILES notation for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?

The canonical SMILES for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?

The InChIKey is HAZZSOXQQPCJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-6-21(4)29-28(33)24(7-2)30(18-22-11-8-10-20(3)16-22)27(32)12-9-15-31(38(5,34)35)23-13-14-25-26(17-23)37-19-36-25/h8,10-11,13-14,16-17,21,24H,6-7,9,12,15,18-19H2,1-5H3,(H,29,33).

What are the key properties of 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide?

2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 545.70 g/mol, XLogP of 3.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132737308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).