1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C20H21NO7S — CID 7913415

IUPAC1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)C[C@H](C)O1
InChIInChI=1S/C20H21NO7S/c1-13-10-21(11-14(2)27-13)29(23,24)17-6-3-15(4-7-17)20(22)28-16-5-8-18-19(9-16)26-12-25-18/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyCPXVQXLDXWEYTM-KBPBESRZSA-N
MW419.46 g/mol
LogP2.43
Rot. Bonds4

About 1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 7913415) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID7913415
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)C[C@H](C)O1
InChIInChI=1S/C20H21NO7S/c1-13-10-21(11-14(2)27-13)29(23,24)17-6-3-15(4-7-17)20(22)28-16-5-8-18-19(9-16)26-12-25-18/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyCPXVQXLDXWEYTM-KBPBESRZSA-N
XLogP2.43
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685
(4-chlorophenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 7900867
(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8779230
(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 17451689
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764453
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
N-(1,3-benzodioxol-5-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 42905906
(2R,6S)-4-[4-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylmorpholine
CID 26833180
(4-chlorophenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764523
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 7913415) is 1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)C[C@H](C)O1.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is CPXVQXLDXWEYTM-KBPBESRZSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-13-10-21(11-14(2)27-13)29(23,24)17-6-3-15(4-7-17)20(22)28-16-5-8-18-19(9-16)26-12-25-18/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 419.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 7913415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).