N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine

C12H22N2O2S — CID 114239294

IUPACN-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine
SMILESC#CC(CCC)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H22N2O2S/c1-4-6-11(5-2)13-12-7-9-14(10-8-12)17(3,15)16/h2,11-13H,4,6-10H2,1,3H3
InChIKeyZJVRFIYSMFKBIY-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.80
Rot. Bonds5

About N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine

N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine (PubChem CID 114239294) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine
PubChem CID114239294
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine
SMILESC#CC(CCC)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H22N2O2S/c1-4-6-11(5-2)13-12-7-9-14(10-8-12)17(3,15)16/h2,11-13H,4,6-10H2,1,3H3
InChIKeyZJVRFIYSMFKBIY-UHFFFAOYSA-N
XLogP0.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-heptan-4-yl-1-methylsulfonylpiperidin-4-amine
CID 43628807
N-hex-1-yn-3-yl-1-methylpyrrolidin-3-amine
CID 106225749
N-heptan-3-yl-1-methylsulfonylpiperidin-4-amine
CID 63945691
4-[(1-methylsulfonylpiperidin-4-yl)amino]pentan-1-ol
CID 113262654
1-ethylsulfonyl-N-heptan-4-ylpiperidin-4-amine
CID 28731265
1-methylsulfonyl-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 7255930
N-(1-ethylsulfanylpropan-2-yl)-1-methylsulfonylpiperidin-4-amine
CID 56708476
N,N-diethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanamide
CID 43628998
N-hex-1-yn-3-ylmethanesulfonamide
CID 106898819
N-hex-1-yn-3-yl-3-propan-2-ylcyclohexan-1-amine
CID 106227218
N-(1-methylsulfonylpiperidin-4-yl)-2-pyrrol-1-ylpentanamide
CID 56867451
N-hex-1-yn-3-ylpiperazine-1-sulfonamide
CID 106231115

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine (CID 114239294) is N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine is C#CC(CCC)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine?
The InChIKey is ZJVRFIYSMFKBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-6-11(5-2)13-12-7-9-14(10-8-12)17(3,15)16/h2,11-13H,4,6-10H2,1,3H3.
What are the key properties of N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine?
N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine has a molecular weight of 258.39 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 114239294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).