1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine

C13H24N4O2S — CID 71999965

IUPAC1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine
SMILESCC#CCN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C13H24N4O2S/c1-3-4-5-15-8-12-17(13-9-15)20(18,19)16-10-6-14(2)7-11-16/h5-13H2,1-2H3
InChIKeyQOSVMRWJLMGAHC-UHFFFAOYSA-N
MW300.43 g/mol
LogP-0.88
Rot. Bonds3

About 1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine

1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine (PubChem CID 71999965) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine
PubChem CID71999965
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine
SMILESCC#CCN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C13H24N4O2S/c1-3-4-5-15-8-12-17(13-9-15)20(18,19)16-10-6-14(2)7-11-16/h5-13H2,1-2H3
InChIKeyQOSVMRWJLMGAHC-UHFFFAOYSA-N
XLogP-0.88
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
2-(4-but-2-ynylpiperazin-1-yl)ethanol
CID 62310008
1-methyl-4-pent-3-ynylpiperazine
CID 126973229
1-methyl-4-[4-(3-propan-2-yloxypropyl)piperazin-1-yl]sulfonylpiperazine
CID 167867117
1-but-2-ynyl-4-(2-methylpropyl)piperazine
CID 167156529
1-hex-4-ynyl-4-methylpiperazine
CID 143413129
1-methyl-4-(4-piperazin-1-ylbut-2-ynyl)piperazine
CID 117269597
1-[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]sulfonyl-4-methylpiperazine
CID 55621429
1-methyl-4-(4-methylpent-4-en-2-ynyl)piperazine
CID 165399601
4-methylpiperazine-1-sulfonamide
CID 14326005
1-methyl-4-[4-[(3S)-3-methylpyrrolidin-1-yl]sulfonylpiperazin-1-yl]sulfonylpiperazine
CID 97260419
1-(4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane
CID 28746723

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine?
The IUPAC name of 1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine (CID 71999965) is 1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine is CC#CCN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of 1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine?
The InChIKey is QOSVMRWJLMGAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-3-4-5-15-8-12-17(13-9-15)20(18,19)16-10-6-14(2)7-11-16/h5-13H2,1-2H3.
What are the key properties of 1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine?
1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine has a molecular weight of 300.43 g/mol, XLogP of -0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-ynylpiperazin-1-yl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 71999965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).