4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C32H31F2N3O6S — CID 58389023

About 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58389023) has the molecular formula C32H31F2N3O6S and a molecular weight of 623.68 g/mol. Its IUPAC name is 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 58389023
• Molecular Formula: C32H31F2N3O6S
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.19
• IUPAC Name: 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)c(F)c6)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C32H31F2N3O6S/c33-27-10-9-24(17-28(27)34)44(41,42)36-14-12-35(13-15-36)18-21-4-6-22(7-5-21)20-43-31-3-1-2-25-26(31)19-37(32(25)40)29-11-8-23(38)16-30(29)39/h1-7,9-10,17,29H,8,11-16,18-20H2
• InChIKey: SQIBKLSNVJRGRI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 104.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58389023) is 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)c6ccc(F)c(F)c6)CC5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is SQIBKLSNVJRGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O6S/c33-27-10-9-24(17-28(27)34)44(41,42)36-14-12-35(13-15-36)18-21-4-6-22(7-5-21)20-43-31-3-1-2-25-26(31)19-37(32(25)40)29-11-8-23(38)16-30(29)39/h1-7,9-10,17,29H,8,11-16,18-20H2.

What are the key properties of 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 623.68 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58389023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).