1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione

C20H28N4O7S — CID 55702620

IUPAC1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)C(=O)C1=O
InChIInChI=1S/C20H28N4O7S/c1-4-21-7-8-23(20(27)19(21)26)14-18(25)22-9-11-24(12-10-22)32(28,29)17-13-15(30-2)5-6-16(17)31-3/h5-6,13H,4,7-12,14H2,1-3H3
InChIKeyWLUGFSNACCSMHW-UHFFFAOYSA-N
MW468.53 g/mol
LogP-0.77
Rot. Bonds7

About 1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione

1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione (PubChem CID 55702620) has the molecular formula C20H28N4O7S and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione
PubChem CID55702620
Molecular FormulaC20H28N4O7S
Molecular Weight468.53 g/mol
Exact Mass468.17
IUPAC Name1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)C(=O)C1=O
InChIInChI=1S/C20H28N4O7S/c1-4-21-7-8-23(20(27)19(21)26)14-18(25)22-9-11-24(12-10-22)32(28,29)17-13-15(30-2)5-6-16(17)31-3/h5-6,13H,4,7-12,14H2,1-3H3
InChIKeyWLUGFSNACCSMHW-UHFFFAOYSA-N
XLogP-0.77
TPSA116.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(3-hydroxyphenoxy)ethanone
CID 2051838
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 41498831
2-(2-chlorophenoxy)-1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 26419289
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 31734856
(1-aminocyclopropyl)-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119692262
4-(2,5-dimethoxyphenyl)sulfonylpiperazine-1-carboximidamide
CID 2758390
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 8804014
2-amino-1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983970
1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 46493015
3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 30837391
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119692279

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione (CID 55702620) is 1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)C(=O)C1=O.
What is the InChIKey of 1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is WLUGFSNACCSMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O7S/c1-4-21-7-8-23(20(27)19(21)26)14-18(25)22-9-11-24(12-10-22)32(28,29)17-13-15(30-2)5-6-16(17)31-3/h5-6,13H,4,7-12,14H2,1-3H3.
What are the key properties of 1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione?
1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 468.53 g/mol, XLogP of -0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 55702620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).