N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide

C13H27N3O2S — CID 43771851

IUPACN-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCC(C)=CCN1CCC(NCCNS(C)(=O)=O)CC1
InChIInChI=1S/C13H27N3O2S/c1-12(2)4-9-16-10-5-13(6-11-16)14-7-8-15-19(3,17)18/h4,13-15H,5-11H2,1-3H3
InChIKeyLJFNUVQWXQGHBV-UHFFFAOYSA-N
MW289.44 g/mol
LogP0.56
Rot. Bonds7

About N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide

N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 43771851) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID43771851
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC NameN-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCC(C)=CCN1CCC(NCCNS(C)(=O)=O)CC1
InChIInChI=1S/C13H27N3O2S/c1-12(2)4-9-16-10-5-13(6-11-16)14-7-8-15-19(3,17)18/h4,13-15H,5-11H2,1-3H3
InChIKeyLJFNUVQWXQGHBV-UHFFFAOYSA-N
XLogP0.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide (CID 43771851) is N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide is CC(C)=CCN1CCC(NCCNS(C)(=O)=O)CC1.
What is the InChIKey of N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is LJFNUVQWXQGHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-12(2)4-9-16-10-5-13(6-11-16)14-7-8-15-19(3,17)18/h4,13-15H,5-11H2,1-3H3.
What are the key properties of N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide?
N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide has a molecular weight of 289.44 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 43771851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).