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

C22H31N3O4S — CID 53053385

IUPAC1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
SMILESC=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)C(=O)C1=O
InChIInChI=1S/C22H31N3O4S/c1-4-11-23-14-15-25(22(27)21(23)26)19-9-12-24(13-10-19)30(28,29)20-7-5-18(6-8-20)16-17(2)3/h4-8,17,19H,1,9-16H2,2-3H3
InChIKeyHANJTTARMGIMFF-UHFFFAOYSA-N
MW433.57 g/mol
LogP1.89
Rot. Bonds7

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

1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione (PubChem CID 53053385) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
PubChem CID53053385
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
SMILESC=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)C(=O)C1=O
InChIInChI=1S/C22H31N3O4S/c1-4-11-23-14-15-25(22(27)21(23)26)19-9-12-24(13-10-19)30(28,29)20-7-5-18(6-8-20)16-17(2)3/h4-8,17,19H,1,9-16H2,2-3H3
InChIKeyHANJTTARMGIMFF-UHFFFAOYSA-N
XLogP1.89
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 51.89
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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Related Compounds

1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
CID 53053373
1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
CID 53084933
1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
CID 53053394
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031
1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
1-(2-methoxyethyl)-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 20955369
1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083148
1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53004248
1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53084948
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
1-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
CID 53084939
(R)-1H-imidazol-2-yl-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 99802859

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
The IUPAC name of 1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione (CID 53053385) is 1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione.
What is the SMILES notation for 1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
The canonical SMILES for 1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione is C=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)C(=O)C1=O.
What is the InChIKey of 1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
The InChIKey is HANJTTARMGIMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-4-11-23-14-15-25(22(27)21(23)26)19-9-12-24(13-10-19)30(28,29)20-7-5-18(6-8-20)16-17(2)3/h4-8,17,19H,1,9-16H2,2-3H3.
What are the key properties of 1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione has a molecular weight of 433.57 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione is sourced from PubChem (CID 53053385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).