2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one

C12H23N3O3S — CID 61174355

IUPAC2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
SMILESC=CCN1CCN(C(=O)C(N)CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H23N3O3S/c1-3-5-14-6-8-15(9-7-14)12(16)11(13)4-10-19(2,17)18/h3,11H,1,4-10,13H2,2H3
InChIKeySIBHXOSFDCZJQB-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.92
Rot. Bonds6

About 2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one

2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one (PubChem CID 61174355) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
PubChem CID61174355
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
SMILESC=CCN1CCN(C(=O)C(N)CCS(C)(=O)=O)CC1
InChIInChI=1S/C12H23N3O3S/c1-3-5-14-6-8-15(9-7-14)12(16)11(13)4-10-19(2,17)18/h3,11H,1,4-10,13H2,2H3
InChIKeySIBHXOSFDCZJQB-UHFFFAOYSA-N
XLogP-0.92
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one (CID 61174355) is 2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one is C=CCN1CCN(C(=O)C(N)CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The InChIKey is SIBHXOSFDCZJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-3-5-14-6-8-15(9-7-14)12(16)11(13)4-10-19(2,17)18/h3,11H,1,4-10,13H2,2H3.
What are the key properties of 2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one has a molecular weight of 289.40 g/mol, XLogP of -0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 61174355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).