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

C20H27N3O4S — CID 53053394

IUPAC1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
SMILESC=CCN1CCN(C2CCN(S(=O)(=O)c3ccccc3CC)CC2)C(=O)C1=O
InChIInChI=1S/C20H27N3O4S/c1-3-11-21-14-15-23(20(25)19(21)24)17-9-12-22(13-10-17)28(26,27)18-8-6-5-7-16(18)4-2/h3,5-8,17H,1,4,9-15H2,2H3
InChIKeyBYBWDYZXDSILLP-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.26
Rot. Bonds6

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

1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione (PubChem CID 53053394) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
PubChem CID53053394
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione
SMILESC=CCN1CCN(C2CCN(S(=O)(=O)c3ccccc3CC)CC2)C(=O)C1=O
InChIInChI=1S/C20H27N3O4S/c1-3-11-21-14-15-23(20(25)19(21)24)17-9-12-22(13-10-17)28(26,27)18-8-6-5-7-16(18)4-2/h3,5-8,17H,1,4,9-15H2,2H3
InChIKeyBYBWDYZXDSILLP-UHFFFAOYSA-N
XLogP1.26
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.26
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-(2-ethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 120710068
1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53023714
1-benzyl-4-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53084948
1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716572
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N,N-dimethylpiperidine-1-sulfonamide
CID 20930287
3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 91925955
1-(2-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706008
1-(2-methoxyethyl)-4-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 20955369
1-(2-ethylphenyl)sulfonyl-3-methylpiperazine
CID 120710396
1-benzyl-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083205

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
The IUPAC name of 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione (CID 53053394) is 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione.
What is the SMILES notation for 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
The canonical SMILES for 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione is C=CCN1CCN(C2CCN(S(=O)(=O)c3ccccc3CC)CC2)C(=O)C1=O.
What is the InChIKey of 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
The InChIKey is BYBWDYZXDSILLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-3-11-21-14-15-23(20(25)19(21)24)17-9-12-22(13-10-17)28(26,27)18-8-6-5-7-16(18)4-2/h3,5-8,17H,1,4,9-15H2,2H3.
What are the key properties of 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione?
1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione has a molecular weight of 405.52 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylphenyl)sulfonylpiperidin-4-yl]-4-prop-2-enylpiperazine-2,3-dione is sourced from PubChem (CID 53053394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).