methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate

C14H17NO6S — CID 118538510

IUPACmethyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C14H17NO6S/c1-20-14(17)10-13(16)11-2-4-12(5-3-11)22(18,19)15-6-8-21-9-7-15/h2-5H,6-10H2,1H3
InChIKeyBBRRMLBXOHKPDZ-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.45
Rot. Bonds5

About methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate

methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate (PubChem CID 118538510) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate
PubChem CID118538510
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namemethyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C14H17NO6S/c1-20-14(17)10-13(16)11-2-4-12(5-3-11)22(18,19)15-6-8-21-9-7-15/h2-5H,6-10H2,1H3
InChIKeyBBRRMLBXOHKPDZ-UHFFFAOYSA-N
XLogP0.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
1-(4-acetylphenyl)-2-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 162164234
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] benzoate
CID 7868503
1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylanilino)ethanone
CID 110828401
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525
N-[(4-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 2429764
5-(4-methoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-5-oxopentanamide
CID 55914473
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7783940
1-(3,4-dimethoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331575
methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylmethyl]benzoate
CID 28632468
acetyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 21266112
[2-(2-methylpropylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 4843377

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate (CID 118538510) is methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate is COC(=O)CC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate?
The InChIKey is BBRRMLBXOHKPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-20-14(17)10-13(16)11-2-4-12(5-3-11)22(18,19)15-6-8-21-9-7-15/h2-5H,6-10H2,1H3.
What are the key properties of methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate?
methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate has a molecular weight of 327.36 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate is sourced from PubChem (CID 118538510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).