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

C25H31Cl2N3O6S — CID 132691827

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

2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide (PubChem CID 132691827) has the molecular formula C25H31Cl2N3O6S and a molecular weight of 572.51 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
• PubChem CID: 132691827
• Molecular Formula: C25H31Cl2N3O6S
• Molecular Weight: 572.51 g/mol
• Exact Mass: 571.13
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C25H31Cl2N3O6S/c1-4-11-28-25(32)21(5-2)29(15-18-19(26)7-6-8-20(18)27)24(31)16-30(37(3,33)34)17-9-10-22-23(14-17)36-13-12-35-22/h6-10,14,21H,4-5,11-13,15-16H2,1-3H3,(H,28,32)
• InChIKey: VEHHYPFKBUQFNX-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide (CID 132691827) is 2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide.

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

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

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

The InChIKey is VEHHYPFKBUQFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O6S/c1-4-11-28-25(32)21(5-2)29(15-18-19(26)7-6-8-20(18)27)24(31)16-30(37(3,33)34)17-9-10-22-23(14-17)36-13-12-35-22/h6-10,14,21H,4-5,11-13,15-16H2,1-3H3,(H,28,32).

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

2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide has a molecular weight of 572.51 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132691827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).