1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium

C20H27N2O4S+ — CID 9036549

IUPAC1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2O4S/c1-25-18-8-10-20(11-9-18)27(23,24)22-15-13-21(14-16-22)12-5-17-26-19-6-3-2-4-7-19/h2-4,6-11H,5,12-17H2,1H3/p+1
InChIKeyGQIOXVUXQLRODF-UHFFFAOYSA-O
MW391.51 g/mol
LogP1.05
Rot. Bonds8

About 1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium

1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium (PubChem CID 9036549) has the molecular formula C20H27N2O4S+ and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
PubChem CID9036549
Molecular FormulaC20H27N2O4S+
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2O4S/c1-25-18-8-10-20(11-9-18)27(23,24)22-15-13-21(14-16-22)12-5-17-26-19-6-3-2-4-7-19/h2-4,6-11H,5,12-17H2,1H3/p+1
InChIKeyGQIOXVUXQLRODF-UHFFFAOYSA-O
XLogP1.05
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium
CID 8693896
1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036436
1-(3-fluorophenyl)sulfonyl-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 8966240
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 9257787
1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9301071
1-(4-methoxyphenyl)sulfonyl-4-(3-phenylprop-2-enyl)piperazin-4-ium
CID 4751871
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
CID 9435660
1-[(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4755340
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium
CID 9257795
1-(4-fluorophenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium
CID 8746986
1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756058
1-(2-chlorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4059396

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium (CID 9036549) is 1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium is COc1ccc(S(=O)(=O)N2CC[NH+](CCCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium?
The InChIKey is GQIOXVUXQLRODF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O4S/c1-25-18-8-10-20(11-9-18)27(23,24)22-15-13-21(14-16-22)12-5-17-26-19-6-3-2-4-7-19/h2-4,6-11H,5,12-17H2,1H3/p+1.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium?
1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium has a molecular weight of 391.51 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium is sourced from PubChem (CID 9036549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).