1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium

C20H24N3O4S+ — CID 7377573

IUPAC1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4S/c1-17-9-10-19(16-20(17)23(24)25)28(26,27)22-14-12-21(13-15-22)11-5-8-18-6-3-2-4-7-18/h2-10,16H,11-15H2,1H3/p+1/b8-5+
InChIKeyAZKKOEJJIZZRLN-VMPITWQZSA-O
MW402.50 g/mol
LogP1.51
Rot. Bonds6

About 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium

1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium (PubChem CID 7377573) has the molecular formula C20H24N3O4S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
PubChem CID7377573
Molecular FormulaC20H24N3O4S+
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4S/c1-17-9-10-19(16-20(17)23(24)25)28(26,27)22-14-12-21(13-15-22)11-5-8-18-6-3-2-4-7-18/h2-10,16H,11-15H2,1H3/p+1/b8-5+
InChIKeyAZKKOEJJIZZRLN-VMPITWQZSA-O
XLogP1.51
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 ≤ 51.51
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'}

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Related Compounds

1-(3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 8744944
1-(4-methoxyphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazin-4-ium
CID 4751871
1-(2,5-dichlorophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6200212
1-(3,4-dimethylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683006
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
1-[(E)-3-phenylprop-2-enyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium
CID 9310868
1-(2-methyl-6-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 55908855
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
4-methoxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8831411
1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8691169
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 991810

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium (CID 7377573) is 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium is Cc1ccc(S(=O)(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium?
The InChIKey is AZKKOEJJIZZRLN-VMPITWQZSA-O. The full InChI is InChI=1S/C20H23N3O4S/c1-17-9-10-19(16-20(17)23(24)25)28(26,27)22-14-12-21(13-15-22)11-5-8-18-6-3-2-4-7-18/h2-10,16H,11-15H2,1H3/p+1/b8-5+.
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium?
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium has a molecular weight of 402.50 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium is sourced from PubChem (CID 7377573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).