2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine

C9H19N3O2S — CID 103070484

IUPAC2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CN)CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H19N3O2S/c1-9(7-10)8-11-3-5-12(6-4-11)15(2,13)14/h1,3-8,10H2,2H3
InChIKeyFVWXCPDORWHJEP-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.92
Rot. Bonds4

About 2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine

2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine (PubChem CID 103070484) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine
PubChem CID103070484
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CN)CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H19N3O2S/c1-9(7-10)8-11-3-5-12(6-4-11)15(2,13)14/h1,3-8,10H2,2H3
InChIKeyFVWXCPDORWHJEP-UHFFFAOYSA-N
XLogP-0.92
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine (CID 103070484) is 2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine is C=C(CN)CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine?
The InChIKey is FVWXCPDORWHJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-9(7-10)8-11-3-5-12(6-4-11)15(2,13)14/h1,3-8,10H2,2H3.
What are the key properties of 2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine?
2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine has a molecular weight of 233.34 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylpiperazin-1-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103070484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).