1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione

C19H25N3O4S — CID 53053373

IUPAC1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
SMILESC=CCN1CCN(C2CCN(S(=O)(=O)c3ccccc3C)CC2)C(=O)C1=O
InChIInChI=1S/C19H25N3O4S/c1-3-10-20-13-14-22(19(24)18(20)23)16-8-11-21(12-9-16)27(25,26)17-7-5-4-6-15(17)2/h3-7,16H,1,8-14H2,2H3
InChIKeyOZRYNGYXRQXHPQ-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.00
Rot. Bonds5

About 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione

1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione (PubChem CID 53053373) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
PubChem CID53053373
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
SMILESC=CCN1CCN(C2CCN(S(=O)(=O)c3ccccc3C)CC2)C(=O)C1=O
InChIInChI=1S/C19H25N3O4S/c1-3-10-20-13-14-22(19(24)18(20)23)16-8-11-21(12-9-16)27(25,26)17-7-5-4-6-15(17)2/h3-7,16H,1,8-14H2,2H3
InChIKeyOZRYNGYXRQXHPQ-UHFFFAOYSA-N
XLogP1.00
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
The IUPAC name of 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione (CID 53053373) is 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione.
What is the SMILES notation for 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
The canonical SMILES for 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione is C=CCN1CCN(C2CCN(S(=O)(=O)c3ccccc3C)CC2)C(=O)C1=O.
What is the InChIKey of 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
The InChIKey is OZRYNGYXRQXHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-10-20-13-14-22(19(24)18(20)23)16-8-11-21(12-9-16)27(25,26)17-7-5-4-6-15(17)2/h3-7,16H,1,8-14H2,2H3.
What are the key properties of 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione has a molecular weight of 391.49 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione is sourced from PubChem (CID 53053373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).