[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H29NO5S — CID 55303964

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C20H29NO5S/c1-3-21(17-7-5-4-6-8-17)19(22)15-26-20(23)13-14-27(24,25)18-11-9-16(2)10-12-18/h9-12,17H,3-8,13-15H2,1-2H3
InChIKeyMFFKOUDFIKSYQQ-UHFFFAOYSA-N
MW395.52 g/mol
LogP2.88
Rot. Bonds8

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 55303964) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID55303964
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C20H29NO5S/c1-3-21(17-7-5-4-6-8-17)19(22)15-26-20(23)13-14-27(24,25)18-11-9-16(2)10-12-18/h9-12,17H,3-8,13-15H2,1-2H3
InChIKeyMFFKOUDFIKSYQQ-UHFFFAOYSA-N
XLogP2.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 55303964) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is CCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is MFFKOUDFIKSYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-3-21(17-7-5-4-6-8-17)19(22)15-26-20(23)13-14-27(24,25)18-11-9-16(2)10-12-18/h9-12,17H,3-8,13-15H2,1-2H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 395.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 55303964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).