1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one

C24H30N3O5S+ — CID 5084735

About 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one

1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one (PubChem CID 5084735) has the molecular formula C24H30N3O5S+ and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one
• PubChem CID: 5084735
• Molecular Formula: C24H30N3O5S+
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.19
• IUPAC Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one
• SMILES: Cc1cc(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(C)c1N1CCCC1=O
• InChI: InChI=1S/C24H29N3O5S/c1-17-12-20(13-18(2)24(17)27-7-3-4-23(27)28)33(29,30)26-10-8-25(9-11-26)15-19-5-6-21-22(14-19)32-16-31-21/h5-6,12-14H,3-4,7-11,15-16H2,1-2H3/p+1
• InChIKey: FGHRVFSJUODRRR-UHFFFAOYSA-O
• XLogP: 1.25
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one (CID 5084735) is 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one is Cc1cc(S(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(C)c1N1CCCC1=O.

What is the InChIKey of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one?

The InChIKey is FGHRVFSJUODRRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O5S/c1-17-12-20(13-18(2)24(17)27-7-3-4-23(27)28)33(29,30)26-10-8-25(9-11-26)15-19-5-6-21-22(14-19)32-16-31-21/h5-6,12-14H,3-4,7-11,15-16H2,1-2H3/p+1.

What are the key properties of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one?

1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one has a molecular weight of 472.59 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-2,6-dimethylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 5084735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).