[4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone

C28H32ClFN6O3S — CID 25186174

About [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone

[4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone (PubChem CID 25186174) has the molecular formula C28H32ClFN6O3S and a molecular weight of 587.12 g/mol. Its IUPAC name is [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
• PubChem CID: 25186174
• Molecular Formula: C28H32ClFN6O3S
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.19
• IUPAC Name: [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
• SMILES: Cc1cnc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc(Cl)c4)CCN3c3ccc(F)cc3C)CC2)n1
• InChI: InChI=1S/C28H32ClFN6O3S/c1-19-15-23(30)7-8-25(19)36-14-13-35(40(38,39)24-6-4-5-22(29)16-24)18-26(36)28(37)34-11-9-33(10-12-34)27-21(3)31-17-20(2)32-27/h4-8,15-17,26H,9-14,18H2,1-3H3
• InChIKey: JWMSFPZPRKQTQZ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 89.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone (CID 25186174) is [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone is Cc1cnc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4cccc(Cl)c4)CCN3c3ccc(F)cc3C)CC2)n1.

What is the InChIKey of [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?

The InChIKey is JWMSFPZPRKQTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O3S/c1-19-15-23(30)7-8-25(19)36-14-13-35(40(38,39)24-6-4-5-22(29)16-24)18-26(36)28(37)34-11-9-33(10-12-34)27-21(3)31-17-20(2)32-27/h4-8,15-17,26H,9-14,18H2,1-3H3.

What are the key properties of [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone?

[4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone has a molecular weight of 587.12 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 25186174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).