1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine

C16H26N2O2S — CID 52526261

IUPAC1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
SMILESCCCCN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C16H26N2O2S/c1-4-5-8-17-9-11-18(12-10-17)21(19,20)16-13-14(2)6-7-15(16)3/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyWBUBGZMZFYIBIN-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.41
Rot. Bonds5

About 1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine

1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine (PubChem CID 52526261) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
PubChem CID52526261
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
SMILESCCCCN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C16H26N2O2S/c1-4-5-8-17-9-11-18(12-10-17)21(19,20)16-13-14(2)6-7-15(16)3/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyWBUBGZMZFYIBIN-UHFFFAOYSA-N
XLogP2.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine (CID 52526261) is 1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine is CCCCN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
The InChIKey is WBUBGZMZFYIBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-5-8-17-9-11-18(12-10-17)21(19,20)16-13-14(2)6-7-15(16)3/h6-7,13H,4-5,8-12H2,1-3H3.
What are the key properties of 1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine has a molecular weight of 310.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 52526261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).