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

C9H19N3O3S — CID 60939910

IUPAC2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCC(N)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H19N3O3S/c1-3-8(10)9(13)11-4-6-12(7-5-11)16(2,14)15/h8H,3-7,10H2,1-2H3
InChIKeyKEUHRVAKVOQXSQ-UHFFFAOYSA-N
MW249.34 g/mol
LogP-1.17
Rot. Bonds3

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

2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 60939910) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID60939910
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCC(N)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H19N3O3S/c1-3-8(10)9(13)11-4-6-12(7-5-11)16(2,14)15/h8H,3-7,10H2,1-2H3
InChIKeyKEUHRVAKVOQXSQ-UHFFFAOYSA-N
XLogP-1.17
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (CID 60939910) is 2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one is CCC(N)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is KEUHRVAKVOQXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c1-3-8(10)9(13)11-4-6-12(7-5-11)16(2,14)15/h8H,3-7,10H2,1-2H3.
What are the key properties of 2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 249.34 g/mol, XLogP of -1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 60939910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).