4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C26H26Cl2FN3O4S — CID 126014173

About 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 126014173) has the molecular formula C26H26Cl2FN3O4S and a molecular weight of 566.48 g/mol. Its IUPAC name is 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 126014173
• Molecular Formula: C26H26Cl2FN3O4S
• Molecular Weight: 566.48 g/mol
• Exact Mass: 565.10
• IUPAC Name: 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: COc1ccc(N2CCN(C(=O)CN(Cc3c(F)cccc3Cl)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C26H26Cl2FN3O4S/c1-36-21-9-7-20(8-10-21)30-13-15-31(16-14-30)26(33)18-32(17-23-24(28)3-2-4-25(23)29)37(34,35)22-11-5-19(27)6-12-22/h2-12H,13-18H2,1H3
• InChIKey: XZFYSBLOSVKPBR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 126014173) is 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is COc1ccc(N2CCN(C(=O)CN(Cc3c(F)cccc3Cl)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is XZFYSBLOSVKPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O4S/c1-36-21-9-7-20(8-10-21)30-13-15-31(16-14-30)26(33)18-32(17-23-24(28)3-2-4-25(23)29)37(34,35)22-11-5-19(27)6-12-22/h2-12H,13-18H2,1H3.

What are the key properties of 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?

4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 566.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 126014173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).