methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate

C14H19NO4S2 — CID 103698292

IUPACmethyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate
SMILESCCC1CN(S(=O)(=O)c2ccccc2C(=O)OC)CCS1
InChIInChI=1S/C14H19NO4S2/c1-3-11-10-15(8-9-20-11)21(17,18)13-7-5-4-6-12(13)14(16)19-2/h4-7,11H,3,8-10H2,1-2H3
InChIKeyFQESMOOUKJEWRE-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.99
Rot. Bonds4

About methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate

methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate (PubChem CID 103698292) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate
PubChem CID103698292
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Namemethyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate
SMILESCCC1CN(S(=O)(=O)c2ccccc2C(=O)OC)CCS1
InChIInChI=1S/C14H19NO4S2/c1-3-11-10-15(8-9-20-11)21(17,18)13-7-5-4-6-12(13)14(16)19-2/h4-7,11H,3,8-10H2,1-2H3
InChIKeyFQESMOOUKJEWRE-UHFFFAOYSA-N
XLogP1.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
methyl 2-(2-ethylthiomorpholin-4-yl)pyridine-3-carboxylate
CID 75522930
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 47103900
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704
methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate
CID 102931705
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
4-(2,5-dibromophenyl)sulfonyl-2-ethylthiomorpholine
CID 113242768
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate (CID 103698292) is methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate is CCC1CN(S(=O)(=O)c2ccccc2C(=O)OC)CCS1.
What is the InChIKey of methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate?
The InChIKey is FQESMOOUKJEWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-3-11-10-15(8-9-20-11)21(17,18)13-7-5-4-6-12(13)14(16)19-2/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate?
methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate has a molecular weight of 329.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 103698292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).