methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate

C15H21NO5S — CID 122158043

IUPACmethyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N2CCOCC2(C)C)cc1
InChIInChI=1S/C15H21NO5S/c1-15(2)11-21-9-8-16(15)22(18,19)10-12-4-6-13(7-5-12)14(17)20-3/h4-7H,8-11H2,1-3H3
InChIKeyFQDCGUSHSDZGPY-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.41
Rot. Bonds4

About methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate

methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate (PubChem CID 122158043) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate
PubChem CID122158043
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N2CCOCC2(C)C)cc1
InChIInChI=1S/C15H21NO5S/c1-15(2)11-21-9-8-16(15)22(18,19)10-12-4-6-13(7-5-12)14(17)20-3/h4-7H,8-11H2,1-3H3
InChIKeyFQDCGUSHSDZGPY-UHFFFAOYSA-N
XLogP1.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzoate
CID 92676862
methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate
CID 124626482
methyl 4-[[2-(3,3-dimethylmorpholin-4-yl)acetyl]amino]benzoate
CID 55987244
dimethyl 2-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzene-1,4-dicarboxylate
CID 28580238
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 3-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzoate
CID 28631351
methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylmethyl]benzoate
CID 28632468
methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate
CID 43173155
3-(3,3-dimethylmorpholin-4-yl)sulfonylpropanoic acid
CID 61433288
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
CID 92682652

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate (CID 122158043) is methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)N2CCOCC2(C)C)cc1.
What is the InChIKey of methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate?
The InChIKey is FQDCGUSHSDZGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-15(2)11-21-9-8-16(15)22(18,19)10-12-4-6-13(7-5-12)14(17)20-3/h4-7H,8-11H2,1-3H3.
What are the key properties of methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate?
methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate has a molecular weight of 327.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,3-dimethylmorpholin-4-yl)sulfonylmethyl]benzoate is sourced from PubChem (CID 122158043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).