N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide

C13H26N2O2S — CID 54903393

IUPACN-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNCC1CC=CCC1)S(C)(=O)=O
InChIInChI=1S/C13H26N2O2S/c1-3-15(18(2,16)17)11-7-10-14-12-13-8-5-4-6-9-13/h4-5,13-14H,3,6-12H2,1-2H3
InChIKeyWGTGILGXJREBKQ-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.60
Rot. Bonds8

About N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide

N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide (PubChem CID 54903393) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide
PubChem CID54903393
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNCC1CC=CCC1)S(C)(=O)=O
InChIInChI=1S/C13H26N2O2S/c1-3-15(18(2,16)17)11-7-10-14-12-13-8-5-4-6-9-13/h4-5,13-14H,3,6-12H2,1-2H3
InChIKeyWGTGILGXJREBKQ-UHFFFAOYSA-N
XLogP1.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide (CID 54903393) is N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide is CCN(CCCNCC1CC=CCC1)S(C)(=O)=O.
What is the InChIKey of N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide?
The InChIKey is WGTGILGXJREBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-3-15(18(2,16)17)11-7-10-14-12-13-8-5-4-6-9-13/h4-5,13-14H,3,6-12H2,1-2H3.
What are the key properties of N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide?
N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide has a molecular weight of 274.43 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohex-3-en-1-ylmethylamino)propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 54903393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).