1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium

C20H26ClN2O4S+ — CID 8693896

IUPAC1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium
SMILESCOc1ccc(OCCC[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H25ClN2O4S/c1-26-17-7-9-18(10-8-17)27-16-4-11-22-12-14-23(15-13-22)28(24,25)20-6-3-2-5-19(20)21/h2-3,5-10H,4,11-16H2,1H3/p+1
InChIKeyRILGDYIYRQJPJX-UHFFFAOYSA-O
MW425.96 g/mol
LogP1.71
Rot. Bonds8

About 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium

1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium (PubChem CID 8693896) has the molecular formula C20H26ClN2O4S+ and a molecular weight of 425.96 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium
PubChem CID8693896
Molecular FormulaC20H26ClN2O4S+
Molecular Weight425.96 g/mol
Exact Mass425.13
IUPAC Name1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium
SMILESCOc1ccc(OCCC[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H25ClN2O4S/c1-26-17-7-9-18(10-8-17)27-16-4-11-22-12-14-23(15-13-22)28(24,25)20-6-3-2-5-19(20)21/h2-3,5-10H,4,11-16H2,1H3/p+1
InChIKeyRILGDYIYRQJPJX-UHFFFAOYSA-O
XLogP1.71
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-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-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036549
1-(3-fluorophenyl)sulfonyl-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 8966240
1-(2-chlorophenyl)sulfonyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2525429
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
1-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9301071
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 9257787
1-(2-chlorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4059396
5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 24585756
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 18777532
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
CID 9435660
1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036436

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium (CID 8693896) is 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium is COc1ccc(OCCC[NH+]2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium?
The InChIKey is RILGDYIYRQJPJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25ClN2O4S/c1-26-17-7-9-18(10-8-17)27-16-4-11-22-12-14-23(15-13-22)28(24,25)20-6-3-2-5-19(20)21/h2-3,5-10H,4,11-16H2,1H3/p+1.
What are the key properties of 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium?
1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium has a molecular weight of 425.96 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium is sourced from PubChem (CID 8693896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).