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

C11H22N2O2S — CID 103276204

IUPAC2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide
SMILESCC1=CC(C)CC(CNCCS(N)(=O)=O)C1
InChIInChI=1S/C11H22N2O2S/c1-9-5-10(2)7-11(6-9)8-13-3-4-16(12,14)15/h5,9,11,13H,3-4,6-8H2,1-2H3,(H2,12,14,15)
InChIKeyJIXCAKJZRNMALA-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.86
Rot. Bonds5

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

2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide (PubChem CID 103276204) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide
PubChem CID103276204
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide
SMILESCC1=CC(C)CC(CNCCS(N)(=O)=O)C1
InChIInChI=1S/C11H22N2O2S/c1-9-5-10(2)7-11(6-9)8-13-3-4-16(12,14)15/h5,9,11,13H,3-4,6-8H2,1-2H3,(H2,12,14,15)
InChIKeyJIXCAKJZRNMALA-UHFFFAOYSA-N
XLogP0.86
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.86
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]ethanesulfonamide?
The IUPAC name of 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide (CID 103276204) is 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide?
The canonical SMILES for 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide is CC1=CC(C)CC(CNCCS(N)(=O)=O)C1.
What is the InChIKey of 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide?
The InChIKey is JIXCAKJZRNMALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-9-5-10(2)7-11(6-9)8-13-3-4-16(12,14)15/h5,9,11,13H,3-4,6-8H2,1-2H3,(H2,12,14,15).
What are the key properties of 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide?
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide has a molecular weight of 246.38 g/mol, XLogP of 0.86, 5 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]ethanesulfonamide is sourced from PubChem (CID 103276204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).