1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium

C20H24N3O4S+ — CID 8689639

IUPAC1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H23N3O4S/c1-17(19-8-5-9-20(16-19)23(24)25)21-11-13-22(14-12-21)28(26,27)15-10-18-6-3-2-4-7-18/h2-10,15-17H,11-14H2,1H3/p+1/b15-10+/t17-/m1/s1
InChIKeyYPSZZKUELSHMFQ-IUYQLWOBSA-O
MW402.50 g/mol
LogP1.86
Rot. Bonds6

About 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium

1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium (PubChem CID 8689639) has the molecular formula C20H24N3O4S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
PubChem CID8689639
Molecular FormulaC20H24N3O4S+
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H23N3O4S/c1-17(19-8-5-9-20(16-19)23(24)25)21-11-13-22(14-12-21)28(26,27)15-10-18-6-3-2-4-7-18/h2-10,15-17H,11-14H2,1H3/p+1/b15-10+/t17-/m1/s1
InChIKeyYPSZZKUELSHMFQ-IUYQLWOBSA-O
XLogP1.86
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium 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

1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 7968443
N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 9410934
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 2120035
1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene
CID 173069313
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493426
1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium
CID 8596307
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
1-(3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 8744944
(2R)-N-(2,6-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493399
1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 26943113
(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496781
3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde
CID 9111565

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium (CID 8689639) is 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium is C[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
The InChIKey is YPSZZKUELSHMFQ-IUYQLWOBSA-O. The full InChI is InChI=1S/C20H23N3O4S/c1-17(19-8-5-9-20(16-19)23(24)25)21-11-13-22(14-12-21)28(26,27)15-10-18-6-3-2-4-7-18/h2-10,15-17H,11-14H2,1H3/p+1/b15-10+/t17-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium has a molecular weight of 402.50 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium is sourced from PubChem (CID 8689639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).