2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone

C23H28ClN3O5S — CID 55682328

About 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone

2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 55682328) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
• PubChem CID: 55682328
• Molecular Formula: C23H28ClN3O5S
• Molecular Weight: 494.01 g/mol
• Exact Mass: 493.14
• IUPAC Name: 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
• SMILES: CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H28ClN3O5S/c1-2-25(16-18-5-3-4-6-20(18)24)17-23(28)26-9-11-27(12-10-26)33(29,30)19-7-8-21-22(15-19)32-14-13-31-21/h3-8,15H,2,9-14,16-17H2,1H3
• InChIKey: QRRYBPKHUFRFNQ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.01
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone (CID 55682328) is 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Cc1ccccc1Cl.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?

The InChIKey is QRRYBPKHUFRFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-2-25(16-18-5-3-4-6-20(18)24)17-23(28)26-9-11-27(12-10-26)33(29,30)19-7-8-21-22(15-19)32-14-13-31-21/h3-8,15H,2,9-14,16-17H2,1H3.

What are the key properties of 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone?

2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 494.01 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55682328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).