2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C26H35N3O6S — CID 132682538

About 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132682538) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132682538
• Molecular Formula: C26H35N3O6S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.22
• IUPAC Name: 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C26H35N3O6S/c1-6-22(26(31)27-18(2)3)28(16-20-10-8-7-9-19(20)4)25(30)17-29(36(5,32)33)21-11-12-23-24(15-21)35-14-13-34-23/h7-12,15,18,22H,6,13-14,16-17H2,1-5H3,(H,27,31)
• InChIKey: ZVIWEOJOJGOVEB-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132682538) is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is ZVIWEOJOJGOVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-6-22(26(31)27-18(2)3)28(16-20-10-8-7-9-19(20)4)25(30)17-29(36(5,32)33)21-11-12-23-24(15-21)35-14-13-34-23/h7-12,15,18,22H,6,13-14,16-17H2,1-5H3,(H,27,31).

What are the key properties of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 517.65 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132682538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).