3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide

C16H30N2O3S — CID 113137565

IUPAC3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN(CCC1=CCCCC1)S(C)(=O)=O
InChIInChI=1S/C16H30N2O3S/c1-4-17(5-2)16(19)12-14-18(22(3,20)21)13-11-15-9-7-6-8-10-15/h9H,4-8,10-14H2,1-3H3
InChIKeyUPMIBLZTWGBHGJ-UHFFFAOYSA-N
MW330.49 g/mol
LogP2.40
Rot. Bonds9

About 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide

3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide (PubChem CID 113137565) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide
PubChem CID113137565
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN(CCC1=CCCCC1)S(C)(=O)=O
InChIInChI=1S/C16H30N2O3S/c1-4-17(5-2)16(19)12-14-18(22(3,20)21)13-11-15-9-7-6-8-10-15/h9H,4-8,10-14H2,1-3H3
InChIKeyUPMIBLZTWGBHGJ-UHFFFAOYSA-N
XLogP2.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide (CID 113137565) is 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide is CCN(CC)C(=O)CCN(CCC1=CCCCC1)S(C)(=O)=O.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide?
The InChIKey is UPMIBLZTWGBHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-4-17(5-2)16(19)12-14-18(22(3,20)21)13-11-15-9-7-6-8-10-15/h9H,4-8,10-14H2,1-3H3.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide?
3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide has a molecular weight of 330.49 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N,N-diethylpropanamide is sourced from PubChem (CID 113137565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).