methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate

C13H25NO4S — CID 64675553

IUPACmethyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate
SMILESCCNC1CCC(C)CC1S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C13H25NO4S/c1-4-14-11-6-5-10(2)9-12(11)19(16,17)8-7-13(15)18-3/h10-12,14H,4-9H2,1-3H3
InChIKeyQEBBHTBNHBWERZ-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.13
Rot. Bonds6

About methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate

methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate (PubChem CID 64675553) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate
PubChem CID64675553
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate
SMILESCCNC1CCC(C)CC1S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C13H25NO4S/c1-4-14-11-6-5-10(2)9-12(11)19(16,17)8-7-13(15)18-3/h10-12,14H,4-9H2,1-3H3
InChIKeyQEBBHTBNHBWERZ-UHFFFAOYSA-N
XLogP1.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate
CID 64673971
methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate
CID 64675556
methyl 3-(3-amino-2-methylcyclopentyl)sulfonylpropanoate
CID 64906112
N-ethyl-4-methyl-2-(3-methylcyclohexyl)sulfonylcyclohexan-1-amine
CID 64675834
methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate
CID 64676150
N,4-dimethyl-2-pentylsulfonylcyclohexan-1-amine
CID 107758538
methyl 3-(2-aminocycloheptyl)sulfonylpropanoate
CID 64676542
methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate
CID 64697016
methyl 2-[5-ethyl-2-(propylamino)cyclohexyl]sulfonylacetate
CID 64676161
4-methyl-2-methylsulfonyl-N-propylcyclohexan-1-amine
CID 62784580
methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate
CID 79848100
methyl 3-ethylsulfonylpropanoate
CID 19377555

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate (CID 64675553) is methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate is CCNC1CCC(C)CC1S(=O)(=O)CCC(=O)OC.
What is the InChIKey of methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate?
The InChIKey is QEBBHTBNHBWERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-4-14-11-6-5-10(2)9-12(11)19(16,17)8-7-13(15)18-3/h10-12,14H,4-9H2,1-3H3.
What are the key properties of methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate?
methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate has a molecular weight of 291.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(ethylamino)-5-methylcyclohexyl]sulfonylpropanoate is sourced from PubChem (CID 64675553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).