2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione

C21H20N4O7S — CID 55339490

IUPAC2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H20N4O7S/c1-14(24-20(27)16-8-5-9-17(25(29)30)18(16)21(24)28)19(26)22-10-12-23(13-11-22)33(31,32)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3
InChIKeyZZRHZXUHDIXAPG-UHFFFAOYSA-N
MW472.48 g/mol
LogP1.11
Rot. Bonds5

About 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione

2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione (PubChem CID 55339490) has the molecular formula C21H20N4O7S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
PubChem CID55339490
Molecular FormulaC21H20N4O7S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC Name2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H20N4O7S/c1-14(24-20(27)16-8-5-9-17(25(29)30)18(16)21(24)28)19(26)22-10-12-23(13-11-22)33(31,32)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3
InChIKeyZZRHZXUHDIXAPG-UHFFFAOYSA-N
XLogP1.11
TPSA138.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 55341619
2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55944106
2-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55942760
2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55344219
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55944611
2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55337844
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone
CID 9102565
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one
CID 40952431

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione (CID 55339490) is 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione is CC(C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is ZZRHZXUHDIXAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7S/c1-14(24-20(27)16-8-5-9-17(25(29)30)18(16)21(24)28)19(26)22-10-12-23(13-11-22)33(31,32)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione?
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 472.48 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 55339490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).