[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C18H25NO6S — CID 7168777

IUPAC[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C18H25NO6S/c1-13-4-6-16(7-5-13)26(22,23)9-8-18(21)24-12-17(20)19-10-14(2)25-15(3)11-19/h4-7,14-15H,8-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyPKOUXHROMRUWBU-GJZGRUSLSA-N
MW383.47 g/mol
LogP1.34
Rot. Bonds6

About [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168777) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168777
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C18H25NO6S/c1-13-4-6-16(7-5-13)26(22,23)9-8-18(21)24-12-17(20)19-10-14(2)25-15(3)11-19/h4-7,14-15H,8-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyPKOUXHROMRUWBU-GJZGRUSLSA-N
XLogP1.34
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168777) is [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is PKOUXHROMRUWBU-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-13-4-6-16(7-5-13)26(22,23)9-8-18(21)24-12-17(20)19-10-14(2)25-15(3)11-19/h4-7,14-15H,8-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 383.47 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).