3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide

C29H34ClN3O4S — CID 43889236

About 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide

3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide (PubChem CID 43889236) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
• PubChem CID: 43889236
• Molecular Formula: C29H34ClN3O4S
• Molecular Weight: 556.13 g/mol
• Exact Mass: 555.20
• IUPAC Name: 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
• SMILES: CCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl
• InChI: InChI=1S/C29H34ClN3O4S/c1-4-37-28-14-13-24(20-25(28)30)38(35,36)31-26(19-23-10-6-5-7-11-23)29(34)33-17-15-32(16-18-33)27-12-8-9-21(2)22(27)3/h5-14,20,26,31H,4,15-19H2,1-3H3
• InChIKey: WGVFULNMIMDRDI-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.13
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?

The IUPAC name of 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide (CID 43889236) is 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?

The canonical SMILES for 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Cl.

What is the InChIKey of 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?

The InChIKey is WGVFULNMIMDRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-4-37-28-14-13-24(20-25(28)30)38(35,36)31-26(19-23-10-6-5-7-11-23)29(34)33-17-15-32(16-18-33)27-12-8-9-21(2)22(27)3/h5-14,20,26,31H,4,15-19H2,1-3H3.

What are the key properties of 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide?

3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide has a molecular weight of 556.13 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 43889236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).