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

C31H37N3O6S — CID 132692765

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132692765) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132692765
• Molecular Formula: C31H37N3O6S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.24
• IUPAC Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H37N3O6S/c1-5-27(31(36)32-22(2)3)33(20-24-11-9-10-23(4)18-24)30(35)21-34(41(37,38)26-12-7-6-8-13-26)25-14-15-28-29(19-25)40-17-16-39-28/h6-15,18-19,22,27H,5,16-17,20-21H2,1-4H3,(H,32,36)
• InChIKey: LZRJUXHSILQLPY-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132692765) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

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

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.

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

The InChIKey is LZRJUXHSILQLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-5-27(31(36)32-22(2)3)33(20-24-11-9-10-23(4)18-24)30(35)21-34(41(37,38)26-12-7-6-8-13-26)25-14-15-28-29(19-25)40-17-16-39-28/h6-15,18-19,22,27H,5,16-17,20-21H2,1-4H3,(H,32,36).

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 579.72 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132692765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).