1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium

C18H22N3O5S+ — CID 7860496

IUPAC1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
SMILESCc1ccc(Oc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5S/c1-14-3-5-15(6-4-14)26-18-8-7-16(13-17(18)21(22)23)27(24,25)20-11-9-19(2)10-12-20/h3-8,13H,9-12H2,1-2H3/p+1
InChIKeyRIIVEZQCOPAEFP-UHFFFAOYSA-O
MW392.46 g/mol
LogP1.21
Rot. Bonds5

About 1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium

1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium (PubChem CID 7860496) has the molecular formula C18H22N3O5S+ and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
PubChem CID7860496
Molecular FormulaC18H22N3O5S+
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
SMILESCc1ccc(Oc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5S/c1-14-3-5-15(6-4-14)26-18-8-7-16(13-17(18)21(22)23)27(24,25)20-11-9-19(2)10-12-20/h3-8,13H,9-12H2,1-2H3/p+1
InChIKeyRIIVEZQCOPAEFP-UHFFFAOYSA-O
XLogP1.21
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 7963193
4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 4261071
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
CID 4787195
4-(4-naphthalen-2-yloxy-3-nitrophenyl)sulfonylmorpholine
CID 9280495
4-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonylmorpholine
CID 4789878
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
[4-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)phenyl]-phenylmethanone
CID 3419946

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium?
The IUPAC name of 1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium (CID 7860496) is 1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium?
The canonical SMILES for 1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium is Cc1ccc(Oc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium?
The InChIKey is RIIVEZQCOPAEFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O5S/c1-14-3-5-15(6-4-14)26-18-8-7-16(13-17(18)21(22)23)27(24,25)20-11-9-19(2)10-12-20/h3-8,13H,9-12H2,1-2H3/p+1.
What are the key properties of 1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium?
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium has a molecular weight of 392.46 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium is sourced from PubChem (CID 7860496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).