2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide

C13H26N2O2S — CID 106334663

IUPAC2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H26N2O2S/c1-4-15-18(16,17)6-5-14-10-13-8-11(2)7-12(3)9-13/h7,11,13-15H,4-6,8-10H2,1-3H3
InChIKeyONRUAXVGXAMTEQ-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.51
Rot. Bonds7

About 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide

2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide (PubChem CID 106334663) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide
PubChem CID106334663
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H26N2O2S/c1-4-15-18(16,17)6-5-14-10-13-8-11(2)7-12(3)9-13/h7,11,13-15H,4-6,8-10H2,1-3H3
InChIKeyONRUAXVGXAMTEQ-UHFFFAOYSA-N
XLogP1.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
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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Related Compounds

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-ethyl-2-methylsulfonylbutan-1-amine
CID 97240117
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
2,4,5,6-Tetramethyl-6-piperidin-4-ylcyclohexa-2,4-diene-1-sulfonamide
CID 67590135
(8R,8aR)-6-methyl-2-[4-(methylamino)butyl]-3,4,4a,7,8,8a-hexahydro-1H-isoquinoline-8-sulfonic acid
CID 132111985
4-methylidene-N-(piperidin-4-ylmethyl)hexane-2-sulfonamide
CID 134299454
1-[3-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 140783869
4-[(3-Methyl-1-bicyclo[3.3.1]non-4-enyl)amino]butane-1-sulfonic acid
CID 163814136
N-[2-[(3-methyl-2-bicyclo[3.3.1]non-4-enyl)amino]ethyl]ethanesulfonamide
CID 166814885
4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 167126841
(Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid
CID 167245001
(4S,5S)-N-tert-butyl-5-methyl-4-[1-(methylamino)-2-sulfanylethyl]cyclohexene-1-sulfonamide
CID 173784707
1-(Cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazin-1-ium
CID 4073184

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide?
The IUPAC name of 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide (CID 106334663) is 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide.
What is the SMILES notation for 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide?
The canonical SMILES for 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNCC1CC(C)=CC(C)C1.
What is the InChIKey of 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide?
The InChIKey is ONRUAXVGXAMTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-4-15-18(16,17)6-5-14-10-13-8-11(2)7-12(3)9-13/h7,11,13-15H,4-6,8-10H2,1-3H3.
What are the key properties of 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide?
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide has a molecular weight of 274.43 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-ethylethanesulfonamide is sourced from PubChem (CID 106334663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).