2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione

C20H27N3O5S — CID 56534036

IUPAC2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(CCS(C)(=O)=O)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27N3O5S/c1-14(2)17(23-18(24)15-6-4-5-7-16(15)19(23)25)20(26)22-10-8-21(9-11-22)12-13-29(3,27)28/h4-7,14,17H,8-13H2,1-3H3
InChIKeyJNVPAZVVZGXQHX-UHFFFAOYSA-N
MW421.52 g/mol
LogP0.50
Rot. Bonds6

About 2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione

2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 56534036) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID56534036
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(CCS(C)(=O)=O)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27N3O5S/c1-14(2)17(23-18(24)15-6-4-5-7-16(15)19(23)25)20(26)22-10-8-21(9-11-22)12-13-29(3,27)28/h4-7,14,17H,8-13H2,1-3H3
InChIKeyJNVPAZVVZGXQHX-UHFFFAOYSA-N
XLogP0.50
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.50
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

2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 95753443
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 47078355
2-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119485923
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
CID 3903323
2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55341656
2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55590484
2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55675537

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione (CID 56534036) is 2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione is CC(C)C(C(=O)N1CCN(CCS(C)(=O)=O)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is JNVPAZVVZGXQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-14(2)17(23-18(24)15-6-4-5-7-16(15)19(23)25)20(26)22-10-8-21(9-11-22)12-13-29(3,27)28/h4-7,14,17H,8-13H2,1-3H3.
What are the key properties of 2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 421.52 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 56534036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).