4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione

C23H22N4O7S — CID 55341619

IUPAC4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H22N4O7S/c1-16(26-22(29)18-8-5-9-19(27(31)32)20(18)23(26)30)21(28)24-11-13-25(14-12-24)35(33,34)15-10-17-6-3-2-4-7-17/h2-10,15-16H,11-14H2,1H3/b15-10+
InChIKeyAXMDZDDKWVTHCH-XNTDXEJSSA-N
MW498.52 g/mol
LogP1.72
Rot. Bonds6

About 4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione

4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 55341619) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione
PubChem CID55341619
Molecular FormulaC23H22N4O7S
Molecular Weight498.52 g/mol
Exact Mass498.12
IUPAC Name4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C23H22N4O7S/c1-16(26-22(29)18-8-5-9-19(27(31)32)20(18)23(26)30)21(28)24-11-13-25(14-12-24)35(33,34)15-10-17-6-3-2-4-7-17/h2-10,15-16H,11-14H2,1H3/b15-10+
InChIKeyAXMDZDDKWVTHCH-XNTDXEJSSA-N
XLogP1.72
TPSA138.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 51.72
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'}

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Related Compounds

2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55339490
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-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496781
2-[(2R)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 2301572
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55337844
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55944611
2-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 6211991
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748577
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione (CID 55341619) is 4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione is CC(C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione?
The InChIKey is AXMDZDDKWVTHCH-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H22N4O7S/c1-16(26-22(29)18-8-5-9-19(27(31)32)20(18)23(26)30)21(28)24-11-13-25(14-12-24)35(33,34)15-10-17-6-3-2-4-7-17/h2-10,15-16H,11-14H2,1H3/b15-10+.
What are the key properties of 4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione?
4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 498.52 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 55341619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).