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

C24H29Cl2N3O6S — CID 132689581

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

2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-ethylpropanamide (PubChem CID 132689581) has the molecular formula C24H29Cl2N3O6S and a molecular weight of 558.48 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-ethylpropanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-ethylpropanamide
• PubChem CID: 132689581
• Molecular Formula: C24H29Cl2N3O6S
• Molecular Weight: 558.48 g/mol
• Exact Mass: 557.12
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-ethylpropanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
• InChI: InChI=1S/C24H29Cl2N3O6S/c1-4-27-24(31)16(3)28(14-17-6-8-19(25)20(26)12-17)23(30)15-29(36(32,33)5-2)18-7-9-21-22(13-18)35-11-10-34-21/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,27,31)
• InChIKey: QZTHKEADTZZWEN-UHFFFAOYSA-N
• XLogP: 3.47
• 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	558.48
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-ethylpropanamide (CID 132689581) is 2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-ethylpropanamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.

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

The InChIKey is QZTHKEADTZZWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O6S/c1-4-27-24(31)16(3)28(14-17-6-8-19(25)20(26)12-17)23(30)15-29(36(32,33)5-2)18-7-9-21-22(13-18)35-11-10-34-21/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,27,31).

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

2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-ethylpropanamide has a molecular weight of 558.48 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132689581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).