methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate

C14H19NO5S — CID 115536259

IUPACmethyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2cc(C)cc(C)c2)CCO1
InChIInChI=1S/C14H19NO5S/c1-10-6-11(2)8-12(7-10)21(17,18)15-4-5-20-13(9-15)14(16)19-3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyCTUFWYMOVNRBKU-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.87
Rot. Bonds3

About methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate

methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate (PubChem CID 115536259) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate
PubChem CID115536259
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2cc(C)cc(C)c2)CCO1
InChIInChI=1S/C14H19NO5S/c1-10-6-11(2)8-12(7-10)21(17,18)15-4-5-20-13(9-15)14(16)19-3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyCTUFWYMOVNRBKU-UHFFFAOYSA-N
XLogP0.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 115533508
methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate
CID 78927097
methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate
CID 78926104
methyl 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 115533480
methyl 4-(1-ethyl-2-methylimidazol-4-yl)sulfonylmorpholine-2-carboxylate
CID 115536263
methyl 4-(2-methoxy-2-oxoethyl)sulfonylmorpholine-2-carboxylate
CID 78996026
methyl 4-[2-(2,4,6-trimethylphenyl)acetyl]morpholine-2-carboxylate
CID 122159279
methyl 4-(1-ethylimidazol-4-yl)sulfonylmorpholine-2-carboxylate
CID 79472731
methyl 4-butylsulfonylmorpholine-2-carboxylate
CID 78927085
methyl 4-(1,1-dioxothian-4-yl)sulfonylmorpholine-2-carboxylate
CID 78926078
methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate
CID 113235493

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate?
The IUPAC name of methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate (CID 115536259) is methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate?
The canonical SMILES for methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate is COC(=O)C1CN(S(=O)(=O)c2cc(C)cc(C)c2)CCO1.
What is the InChIKey of methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate?
The InChIKey is CTUFWYMOVNRBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-6-11(2)8-12(7-10)21(17,18)15-4-5-20-13(9-15)14(16)19-3/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate?
methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate is sourced from PubChem (CID 115536259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).