ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate

C13H25NO4S — CID 104879692

IUPACethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCCS(=O)(=O)CC)C1
InChIInChI=1S/C13H25NO4S/c1-3-18-13(15)11-6-5-7-12(10-11)14-8-9-19(16,17)4-2/h11-12,14H,3-10H2,1-2H3
InChIKeyUYEDUJHBTORBTQ-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.13
Rot. Bonds7

About ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate

ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate (PubChem CID 104879692) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate
PubChem CID104879692
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Nameethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCCS(=O)(=O)CC)C1
InChIInChI=1S/C13H25NO4S/c1-3-18-13(15)11-6-5-7-12(10-11)14-8-9-19(16,17)4-2/h11-12,14H,3-10H2,1-2H3
InChIKeyUYEDUJHBTORBTQ-UHFFFAOYSA-N
XLogP1.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate (CID 104879692) is ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(NCCS(=O)(=O)CC)C1.
What is the InChIKey of ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate?
The InChIKey is UYEDUJHBTORBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-3-18-13(15)11-6-5-7-12(10-11)14-8-9-19(16,17)4-2/h11-12,14H,3-10H2,1-2H3.
What are the key properties of ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate?
ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate has a molecular weight of 291.41 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 104879692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).