1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium

C19H27N2O3S2+ — CID 8686901

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
SMILESCc1ccc(C)c(OCCC[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H26N2O3S2/c1-16-6-7-17(2)18(15-16)24-13-4-8-20-9-11-21(12-10-20)26(22,23)19-5-3-14-25-19/h3,5-7,14-15H,4,8-13H2,1-2H3/p+1
InChIKeyXUMXZJOZUBHWGY-UHFFFAOYSA-O
MW395.57 g/mol
LogP1.72
Rot. Bonds7

About 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium

1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium (PubChem CID 8686901) has the molecular formula C19H27N2O3S2+ and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
PubChem CID8686901
Molecular FormulaC19H27N2O3S2+
Molecular Weight395.57 g/mol
Exact Mass395.15
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
SMILESCc1ccc(C)c(OCCC[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C19H26N2O3S2/c1-16-6-7-17(2)18(15-16)24-13-4-8-20-9-11-21(12-10-20)26(22,23)19-5-3-14-25-19/h3,5-7,14-15H,4,8-13H2,1-2H3/p+1
InChIKeyXUMXZJOZUBHWGY-UHFFFAOYSA-O
XLogP1.72
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium (CID 8686901) is 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium is Cc1ccc(C)c(OCCC[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium?
The InChIKey is XUMXZJOZUBHWGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O3S2/c1-16-6-7-17(2)18(15-16)24-13-4-8-20-9-11-21(12-10-20)26(22,23)19-5-3-14-25-19/h3,5-7,14-15H,4,8-13H2,1-2H3/p+1.
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium?
1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium has a molecular weight of 395.57 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium is sourced from PubChem (CID 8686901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).