1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine

C13H24N2O3S — CID 71981597

IUPAC1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine
SMILESCC#CCN1CCN(S(=O)(=O)CCOC(C)C)CC1
InChIInChI=1S/C13H24N2O3S/c1-4-5-6-14-7-9-15(10-8-14)19(16,17)12-11-18-13(2)3/h13H,6-12H2,1-3H3
InChIKeyPKFMHCCIJOMSRP-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.38
Rot. Bonds6

About 1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine

1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine (PubChem CID 71981597) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine
PubChem CID71981597
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine
SMILESCC#CCN1CCN(S(=O)(=O)CCOC(C)C)CC1
InChIInChI=1S/C13H24N2O3S/c1-4-5-6-14-7-9-15(10-8-14)19(16,17)12-11-18-13(2)3/h13H,6-12H2,1-3H3
InChIKeyPKFMHCCIJOMSRP-UHFFFAOYSA-N
XLogP0.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine?
The IUPAC name of 1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine (CID 71981597) is 1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine.
What is the SMILES notation for 1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine?
The canonical SMILES for 1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine is CC#CCN1CCN(S(=O)(=O)CCOC(C)C)CC1.
What is the InChIKey of 1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine?
The InChIKey is PKFMHCCIJOMSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-4-5-6-14-7-9-15(10-8-14)19(16,17)12-11-18-13(2)3/h13H,6-12H2,1-3H3.
What are the key properties of 1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine?
1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine has a molecular weight of 288.41 g/mol, XLogP of 0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine is sourced from PubChem (CID 71981597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).