[4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine

C12H25NO4S2 — CID 64698812

IUPAC[4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine
SMILESCCC1CCC(CN)C(S(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H25NO4S2/c1-3-10-4-5-11(9-13)12(8-10)19(16,17)7-6-18(2,14)15/h10-12H,3-9,13H2,1-2H3
InChIKeyLHDJWCWDFUVLOL-UHFFFAOYSA-N
MW311.47 g/mol
LogP0.60
Rot. Bonds6

About [4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine

[4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine (PubChem CID 64698812) has the molecular formula C12H25NO4S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is [4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine
PubChem CID64698812
Molecular FormulaC12H25NO4S2
Molecular Weight311.47 g/mol
Exact Mass311.12
IUPAC Name[4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine
SMILESCCC1CCC(CN)C(S(=O)(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H25NO4S2/c1-3-10-4-5-11(9-13)12(8-10)19(16,17)7-6-18(2,14)15/h10-12H,3-9,13H2,1-2H3
InChIKeyLHDJWCWDFUVLOL-UHFFFAOYSA-N
XLogP0.60
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate
CID 64697016
[4-ethyl-2-(3-methoxypropylsulfonyl)cyclohexyl]methanamine
CID 64696411
[4-ethyl-2-(2-methylbutylsulfonyl)cyclohexyl]methanamine
CID 107767159
[2-(3-methylbutylsulfonyl)-4-propylcyclohexyl]methanamine
CID 107767418
(2-butylsulfonyl-4-methylcyclohexyl)methanamine
CID 64697630
(4-tert-butyl-2-propylsulfonylcyclohexyl)methanamine
CID 64698832
[2-(2-methylbutylsulfonyl)-4-propylcyclohexyl]methanamine
CID 107767179
methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate
CID 64676150
[(1S,2S)-2-ethylsulfonylcyclopropyl]methanamine
CID 99990768
(2-propylsulfonylcyclohexyl)methanamine
CID 64698833
[4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine
CID 107766701
[2-ethylsulfonyl-4-(2-methylbutan-2-yl)cyclohexyl]methanamine
CID 64696759

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine?
The IUPAC name of [4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine (CID 64698812) is [4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine?
The canonical SMILES for [4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine is CCC1CCC(CN)C(S(=O)(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of [4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine?
The InChIKey is LHDJWCWDFUVLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S2/c1-3-10-4-5-11(9-13)12(8-10)19(16,17)7-6-18(2,14)15/h10-12H,3-9,13H2,1-2H3.
What are the key properties of [4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine?
[4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine has a molecular weight of 311.47 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine is sourced from PubChem (CID 64698812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).