2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one

C11H23N3O3S — CID 54872725

IUPAC2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(N)CC)CC1
InChIInChI=1S/C11H23N3O3S/c1-3-9-18(16,17)14-7-5-13(6-8-14)11(15)10(12)4-2/h10H,3-9,12H2,1-2H3
InChIKeyFNUAQKWZXVALBG-UHFFFAOYSA-N
MW277.39 g/mol
LogP-0.39
Rot. Bonds5

About 2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one

2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 54872725) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID54872725
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(N)CC)CC1
InChIInChI=1S/C11H23N3O3S/c1-3-9-18(16,17)14-7-5-13(6-8-14)11(15)10(12)4-2/h10H,3-9,12H2,1-2H3
InChIKeyFNUAQKWZXVALBG-UHFFFAOYSA-N
XLogP-0.39
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one (CID 54872725) is 2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one is CCCS(=O)(=O)N1CCN(C(=O)C(N)CC)CC1.
What is the InChIKey of 2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is FNUAQKWZXVALBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-3-9-18(16,17)14-7-5-13(6-8-14)11(15)10(12)4-2/h10H,3-9,12H2,1-2H3.
What are the key properties of 2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 277.39 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 54872725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).