4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione

C19H19FN2O4S — CID 3242891

IUPAC4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione
SMILESCc1cc(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)ccc1F
InChIInChI=1S/C19H19FN2O4S/c1-14-11-16(7-8-17(14)20)27(25,26)21-12-18(23)22(19(24)13-21)10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3
InChIKeyHYXUSHLQXFVTSX-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.74
Rot. Bonds5

About 4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione

4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione (PubChem CID 3242891) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione
PubChem CID3242891
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione
SMILESCc1cc(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)ccc1F
InChIInChI=1S/C19H19FN2O4S/c1-14-11-16(7-8-17(14)20)27(25,26)21-12-18(23)22(19(24)13-21)10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3
InChIKeyHYXUSHLQXFVTSX-UHFFFAOYSA-N
XLogP1.74
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione (CID 3242891) is 4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione is Cc1cc(S(=O)(=O)N2CC(=O)N(CCc3ccccc3)C(=O)C2)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione?
The InChIKey is HYXUSHLQXFVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-14-11-16(7-8-17(14)20)27(25,26)21-12-18(23)22(19(24)13-21)10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of 4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione?
4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione has a molecular weight of 390.44 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione is sourced from PubChem (CID 3242891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).