N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide

C27H27Cl2N3O5S — CID 126071872

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide (PubChem CID 126071872) has the molecular formula C27H27Cl2N3O5S and a molecular weight of 576.50 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
• PubChem CID: 126071872
• Molecular Formula: C27H27Cl2N3O5S
• Molecular Weight: 576.50 g/mol
• Exact Mass: 575.10
• IUPAC Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
• SMILES: O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C27H27Cl2N3O5S/c28-22-8-7-21(24(29)15-22)17-32(38(34,35)23-4-2-1-3-5-23)18-27(33)31-12-10-30(11-13-31)16-20-6-9-25-26(14-20)37-19-36-25/h1-9,14-15H,10-13,16-19H2
• InChIKey: STPOJWNIFXBQIL-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.50
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide?

The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide (CID 126071872) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide.

What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide?

The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide is O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide?

The InChIKey is STPOJWNIFXBQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5S/c28-22-8-7-21(24(29)15-22)17-32(38(34,35)23-4-2-1-3-5-23)18-27(33)31-12-10-30(11-13-31)16-20-6-9-25-26(14-20)37-19-36-25/h1-9,14-15H,10-13,16-19H2.

What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide?

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide has a molecular weight of 576.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 126071872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).