N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide

C26H33Cl2N3O6S — CID 132747569

About N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide

N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide (PubChem CID 132747569) has the molecular formula C26H33Cl2N3O6S and a molecular weight of 586.54 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide
• PubChem CID: 132747569
• Molecular Formula: C26H33Cl2N3O6S
• Molecular Weight: 586.54 g/mol
• Exact Mass: 585.15
• IUPAC Name: N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C26H33Cl2N3O6S/c1-5-17(3)29-26(33)22(6-2)30(15-19-20(27)8-7-9-21(19)28)25(32)16-31(38(4,34)35)18-10-11-23-24(14-18)37-13-12-36-23/h7-11,14,17,22H,5-6,12-13,15-16H2,1-4H3,(H,29,33)
• InChIKey: VHCUYFYIRBJNQI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.54
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide (CID 132747569) is N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide.

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

The canonical SMILES for N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is VHCUYFYIRBJNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O6S/c1-5-17(3)29-26(33)22(6-2)30(15-19-20(27)8-7-9-21(19)28)25(32)16-31(38(4,34)35)18-10-11-23-24(14-18)37-13-12-36-23/h7-11,14,17,22H,5-6,12-13,15-16H2,1-4H3,(H,29,33).

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

N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide has a molecular weight of 586.54 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]butanamide is sourced from PubChem (CID 132747569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).