2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one

C13H27N3O3S — CID 76895046

IUPAC2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(N)C(C)(C)C)CC1
InChIInChI=1S/C13H27N3O3S/c1-5-10-20(18,19)16-8-6-15(7-9-16)12(17)11(14)13(2,3)4/h11H,5-10,14H2,1-4H3
InChIKeyVNDZHAYADGJKLX-UHFFFAOYSA-N
MW305.44 g/mol
LogP0.24
Rot. Bonds4

About 2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one

2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 76895046) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID76895046
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(N)C(C)(C)C)CC1
InChIInChI=1S/C13H27N3O3S/c1-5-10-20(18,19)16-8-6-15(7-9-16)12(17)11(14)13(2,3)4/h11H,5-10,14H2,1-4H3
InChIKeyVNDZHAYADGJKLX-UHFFFAOYSA-N
XLogP0.24
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one (CID 76895046) is 2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one is CCCS(=O)(=O)N1CCN(C(=O)C(N)C(C)(C)C)CC1.
What is the InChIKey of 2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is VNDZHAYADGJKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-5-10-20(18,19)16-8-6-15(7-9-16)12(17)11(14)13(2,3)4/h11H,5-10,14H2,1-4H3.
What are the key properties of 2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one?
2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 305.44 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 76895046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).