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

C19H26N2O3S2 — CID 8686902

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine
SMILESCc1ccc(C)c(OCCCN2CCN(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
InChIKeyXUMXZJOZUBHWGY-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.14
Rot. Bonds7

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

1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine (PubChem CID 8686902) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine
PubChem CID8686902
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine
SMILESCc1ccc(C)c(OCCCN2CCN(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
InChIKeyXUMXZJOZUBHWGY-UHFFFAOYSA-N
XLogP3.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ylsulfonylpiperazine?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine (CID 8686902) is 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine is Cc1ccc(C)c(OCCCN2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine?
The InChIKey is XUMXZJOZUBHWGY-UHFFFAOYSA-N. 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.
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine?
1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine has a molecular weight of 394.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine is sourced from PubChem (CID 8686902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).