1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione

C18H22N4O5S — CID 146022875

IUPAC1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESCN1CCN(C2CN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)C2)CC1=O
InChIInChI=1S/C18H22N4O5S/c1-19-8-9-20(12-18(19)25)14-10-21(11-14)28(26,27)15-4-2-13(3-5-15)22-16(23)6-7-17(22)24/h2-5,14H,6-12H2,1H3
InChIKeyZXIARJRKXHAJGY-UHFFFAOYSA-N
MW406.46 g/mol
LogP-0.51
Rot. Bonds4

About 1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione

1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (PubChem CID 146022875) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
PubChem CID146022875
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
SMILESCN1CCN(C2CN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)C2)CC1=O
InChIInChI=1S/C18H22N4O5S/c1-19-8-9-20(12-18(19)25)14-10-21(11-14)28(26,27)15-4-2-13(3-5-15)22-16(23)6-7-17(22)24/h2-5,14H,6-12H2,1H3
InChIKeyZXIARJRKXHAJGY-UHFFFAOYSA-N
XLogP-0.51
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 146022754
1-methyl-4-(1-methylazetidin-3-yl)piperazin-2-one
CID 134337078
1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 42347051
1-[4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 119103832
4-(4-chlorophenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708129
1-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonyl-N-methylpiperidine-4-carboxamide
CID 110350788
1-[4-[(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 122245321
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605
1-[4-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 138988529
1-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperidine-2,6-dione
CID 110728255
N-tert-butyl-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 873017
4-(4-ethoxyphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708179

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione (CID 146022875) is 1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is CN1CCN(C2CN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)C2)CC1=O.
What is the InChIKey of 1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
The InChIKey is ZXIARJRKXHAJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-19-8-9-20(12-18(19)25)14-10-21(11-14)28(26,27)15-4-2-13(3-5-15)22-16(23)6-7-17(22)24/h2-5,14H,6-12H2,1H3.
What are the key properties of 1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione?
1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione has a molecular weight of 406.46 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146022875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).