3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione

C21H21N3O4S — CID 4874470

IUPAC3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione
SMILESCS(=O)(=O)c1ccc(N2CCN(C3=CC(=O)N(c4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C21H21N3O4S/c1-29(27,28)18-9-7-16(8-10-18)22-11-13-23(14-12-22)19-15-20(25)24(21(19)26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKeyKIGZJINNCOOKME-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.67
Rot. Bonds4

About 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione

3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione (PubChem CID 4874470) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione
PubChem CID4874470
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione
SMILESCS(=O)(=O)c1ccc(N2CCN(C3=CC(=O)N(c4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C21H21N3O4S/c1-29(27,28)18-9-7-16(8-10-18)22-11-13-23(14-12-22)19-15-20(25)24(21(19)26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKeyKIGZJINNCOOKME-UHFFFAOYSA-N
XLogP1.67
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione (CID 4874470) is 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione is CS(=O)(=O)c1ccc(N2CCN(C3=CC(=O)N(c4ccccc4)C3=O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione?
The InChIKey is KIGZJINNCOOKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-29(27,28)18-9-7-16(8-10-18)22-11-13-23(14-12-22)19-15-20(25)24(21(19)26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3.
What are the key properties of 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione?
3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione has a molecular weight of 411.48 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 4874470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).