[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone

C28H29ClF2N4O4S — CID 46351858

About [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (PubChem CID 46351858) has the molecular formula C28H29ClF2N4O4S and a molecular weight of 591.08 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
• PubChem CID: 46351858
• Molecular Formula: C28H29ClF2N4O4S
• Molecular Weight: 591.08 g/mol
• Exact Mass: 590.16
• IUPAC Name: [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
• SMILES: Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
• InChI: InChI=1S/C28H29ClF2N4O4S/c1-19-27(26(39-32-19)8-6-20-5-7-23(30)18-25(20)31)40(37,38)35-11-9-21(10-12-35)28(36)34-15-13-33(14-16-34)24-4-2-3-22(29)17-24/h2-8,17-18,21H,9-16H2,1H3/b8-6+
• InChIKey: UHJPPUKYEKZPEO-SOFGYWHQSA-N
• XLogP: 4.83
• TPSA: 86.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.08
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?

The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (CID 46351858) is [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.

What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?

The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1.

What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?

The InChIKey is UHJPPUKYEKZPEO-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H29ClF2N4O4S/c1-19-27(26(39-32-19)8-6-20-5-7-23(30)18-25(20)31)40(37,38)35-11-9-21(10-12-35)28(36)34-15-13-33(14-16-34)24-4-2-3-22(29)17-24/h2-8,17-18,21H,9-16H2,1H3/b8-6+.

What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?

[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone has a molecular weight of 591.08 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chlorophenyl)piperazin-1-yl]-[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 46351858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).