2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

C23H27Cl2N3O6S — CID 132687116

About 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132687116) has the molecular formula C23H27Cl2N3O6S and a molecular weight of 544.46 g/mol. Its IUPAC name is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
• PubChem CID: 132687116
• Molecular Formula: C23H27Cl2N3O6S
• Molecular Weight: 544.46 g/mol
• Exact Mass: 543.10
• IUPAC Name: 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C23H27Cl2N3O6S/c1-4-10-26-23(30)15(2)27(12-17-18(24)6-5-7-19(17)25)22(29)13-28(35(3,31)32)16-8-9-20-21(11-16)34-14-33-20/h5-9,11,15H,4,10,12-14H2,1-3H3,(H,26,30)
• InChIKey: MQILQNAWSDFJQY-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?

The IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 132687116) is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

What is the SMILES notation for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?

The canonical SMILES for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?

The InChIKey is MQILQNAWSDFJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O6S/c1-4-10-26-23(30)15(2)27(12-17-18(24)6-5-7-19(17)25)22(29)13-28(35(3,31)32)16-8-9-20-21(11-16)34-14-33-20/h5-9,11,15H,4,10,12-14H2,1-3H3,(H,26,30).

What are the key properties of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 544.46 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132687116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).