2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

C25H24Cl3N3O3S — CID 94862790

About 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 94862790) has the molecular formula C25H24Cl3N3O3S and a molecular weight of 552.91 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
• PubChem CID: 94862790
• Molecular Formula: C25H24Cl3N3O3S
• Molecular Weight: 552.91 g/mol
• Exact Mass: 551.06
• IUPAC Name: 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
• SMILES: O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C25H24Cl3N3O3S/c26-19-7-4-8-21(16-19)30-11-13-31(14-12-30)25(32)23(15-18-5-2-1-3-6-18)29-35(33,34)24-17-20(27)9-10-22(24)28/h1-10,16-17,23,29H,11-15H2/t23-/m0/s1
• InChIKey: PUZHJIKJSSRPAX-QHCPKHFHSA-N
• XLogP: 4.89
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.91
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?

The IUPAC name of 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (CID 94862790) is 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.

What is the SMILES notation for 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?

The canonical SMILES for 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?

The InChIKey is PUZHJIKJSSRPAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24Cl3N3O3S/c26-19-7-4-8-21(16-19)30-11-13-31(14-12-30)25(32)23(15-18-5-2-1-3-6-18)29-35(33,34)24-17-20(27)9-10-22(24)28/h1-10,16-17,23,29H,11-15H2/t23-/m0/s1.

What are the key properties of 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?

2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 552.91 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 94862790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).