4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one

C29H28N2O6S — CID 123468969

About 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one

4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one (PubChem CID 123468969) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one
• PubChem CID: 123468969
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1
• InChI: InChI=1S/C29H28N2O6S/c1-19-2-3-20(15-27(32)29(10-11-29)22-6-9-25-26(16-22)37-18-36-25)14-24(19)21-4-7-23(8-5-21)38(34,35)31-13-12-30-28(33)17-31/h2-9,14,16H,10-13,15,17-18H2,1H3,(H,30,33)
• InChIKey: IXJJHUVRZUQRNR-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one?

The IUPAC name of 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one (CID 123468969) is 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one.

What is the SMILES notation for 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one?

The canonical SMILES for 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1.

What is the InChIKey of 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one?

The InChIKey is IXJJHUVRZUQRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-19-2-3-20(15-27(32)29(10-11-29)22-6-9-25-26(16-22)37-18-36-25)14-24(19)21-4-7-23(8-5-21)38(34,35)31-13-12-30-28(33)17-31/h2-9,14,16H,10-13,15,17-18H2,1H3,(H,30,33).

What are the key properties of 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one?

4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one has a molecular weight of 532.62 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 123468969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).