N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide

C13H28N2O4S2 — CID 82838643

IUPACN-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide
SMILESCCC1CCC(CN)(N(CC)S(=O)(=O)CS(C)(=O)=O)CC1
InChIInChI=1S/C13H28N2O4S2/c1-4-12-6-8-13(10-14,9-7-12)15(5-2)21(18,19)11-20(3,16)17/h12H,4-11,14H2,1-3H3
InChIKeyVRUFAYRTLRGLHU-UHFFFAOYSA-N
MW340.51 g/mol
LogP0.94
Rot. Bonds7

About N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide

N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide (PubChem CID 82838643) has the molecular formula C13H28N2O4S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide
PubChem CID82838643
Molecular FormulaC13H28N2O4S2
Molecular Weight340.51 g/mol
Exact Mass340.15
IUPAC NameN-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide
SMILESCCC1CCC(CN)(N(CC)S(=O)(=O)CS(C)(=O)=O)CC1
InChIInChI=1S/C13H28N2O4S2/c1-4-12-6-8-13(10-14,9-7-12)15(5-2)21(18,19)11-20(3,16)17/h12H,4-11,14H2,1-3H3
InChIKeyVRUFAYRTLRGLHU-UHFFFAOYSA-N
XLogP0.94
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethylethanesulfonamide
CID 62009820
N-[1-(aminomethyl)-4-ethylcyclohexyl]-1-cyclopropyl-N-ethylmethanesulfonamide
CID 64990033
N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxy-N-ethylethanesulfonamide
CID 63245674
N-[1-(aminomethyl)cyclopentyl]-1-cyclopropyl-N-ethylmethanesulfonamide
CID 64990132
1-(aminomethyl)-1-[cyclopropylsulfamoyl(ethyl)amino]-4-ethylcyclohexane
CID 114803828
1-(aminomethyl)-4-ethyl-N,N-dimethylcyclohexan-1-amine
CID 24692899
N-[1-(aminomethyl)cycloheptyl]-N-ethylethanesulfonamide
CID 62009824
N-[1-(aminomethyl)-4-methylcyclohexyl]-N-ethyl-2-methoxyethanesulfonamide
CID 62009615
1-(aminomethyl)-N,N,4-triethylcycloheptan-1-amine
CID 65088009
1-(aminomethyl)-1-[ethyl(sulfamoyl)amino]cyclopentane
CID 114958602
N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethylpyrrolidine-1-carboxamide
CID 79161718
N-[1-(aminomethyl)-4-methylcyclohexyl]-N-ethylcyclopentanesulfonamide
CID 105360484

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide (CID 82838643) is N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide is CCC1CCC(CN)(N(CC)S(=O)(=O)CS(C)(=O)=O)CC1.
What is the InChIKey of N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide?
The InChIKey is VRUFAYRTLRGLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O4S2/c1-4-12-6-8-13(10-14,9-7-12)15(5-2)21(18,19)11-20(3,16)17/h12H,4-11,14H2,1-3H3.
What are the key properties of N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide?
N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide has a molecular weight of 340.51 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82838643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).