1-benzylsulfonyl-4-butan-2-ylpiperazine

C15H24N2O2S — CID 3145554

IUPAC1-benzylsulfonyl-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C15H24N2O2S/c1-3-14(2)16-9-11-17(12-10-16)20(18,19)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyUUCGNWKFGZHAPV-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.93
Rot. Bonds5

About 1-benzylsulfonyl-4-butan-2-ylpiperazine

1-benzylsulfonyl-4-butan-2-ylpiperazine (PubChem CID 3145554) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-butan-2-ylpiperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-butan-2-ylpiperazine
PubChem CID3145554
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-benzylsulfonyl-4-butan-2-ylpiperazine
SMILESCCC(C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C15H24N2O2S/c1-3-14(2)16-9-11-17(12-10-16)20(18,19)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyUUCGNWKFGZHAPV-UHFFFAOYSA-N
XLogP1.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-butan-2-ylpiperazine?
The IUPAC name of 1-benzylsulfonyl-4-butan-2-ylpiperazine (CID 3145554) is 1-benzylsulfonyl-4-butan-2-ylpiperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-butan-2-ylpiperazine?
The canonical SMILES for 1-benzylsulfonyl-4-butan-2-ylpiperazine is CCC(C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-butan-2-ylpiperazine?
The InChIKey is UUCGNWKFGZHAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-14(2)16-9-11-17(12-10-16)20(18,19)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3.
What are the key properties of 1-benzylsulfonyl-4-butan-2-ylpiperazine?
1-benzylsulfonyl-4-butan-2-ylpiperazine has a molecular weight of 296.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-butan-2-ylpiperazine is sourced from PubChem (CID 3145554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).