3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione

C20H21N3O4S — CID 3571362

IUPAC3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H21N3O4S/c24-19-15-18(20(25)23(19)16-7-3-1-4-8-16)21-11-13-22(14-12-21)28(26,27)17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeySABICFKQWDLUMQ-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.33
Rot. Bonds4

About 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione

3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 3571362) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
PubChem CID3571362
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H21N3O4S/c24-19-15-18(20(25)23(19)16-7-3-1-4-8-16)21-11-13-22(14-12-21)28(26,27)17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeySABICFKQWDLUMQ-UHFFFAOYSA-N
XLogP1.33
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione (CID 3571362) is 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione is O=C1CC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is SABICFKQWDLUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-19-15-18(20(25)23(19)16-7-3-1-4-8-16)21-11-13-22(14-12-21)28(26,27)17-9-5-2-6-10-17/h1-10,18H,11-15H2.
What are the key properties of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione?
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 399.47 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 3571362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).