(3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C21H24N2O6S — CID 55634452

IUPAC(3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)OCc3cccc(C(N)=O)c3)cc2)CC(C)O1
InChIInChI=1S/C21H24N2O6S/c1-14-11-23(12-15(2)29-14)30(26,27)19-8-6-17(7-9-19)21(25)28-13-16-4-3-5-18(10-16)20(22)24/h3-10,14-15H,11-13H2,1-2H3,(H2,22,24)
InChIKeyHWGBQGNQYBTTFZ-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.94
Rot. Bonds6

About (3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

(3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 55634452) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID55634452
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name(3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)OCc3cccc(C(N)=O)c3)cc2)CC(C)O1
InChIInChI=1S/C21H24N2O6S/c1-14-11-23(12-15(2)29-14)30(26,27)19-8-6-17(7-9-19)21(25)28-13-16-4-3-5-18(10-16)20(22)24/h3-10,14-15H,11-13H2,1-2H3,(H2,22,24)
InChIKeyHWGBQGNQYBTTFZ-UHFFFAOYSA-N
XLogP1.94
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenylethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764337
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
(3-carbamoylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55641866
(2-methylphenyl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16578208
(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661132
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
(2,6-dimethylphenyl) 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 17451689
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968222
ethyl 4-[4-[(3-carbamoylphenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 55634374
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968218
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55398284
(3-fluorophenyl) 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8779230

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of (3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 55634452) is (3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for (3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2ccc(C(=O)OCc3cccc(C(N)=O)c3)cc2)CC(C)O1.
What is the InChIKey of (3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is HWGBQGNQYBTTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-14-11-23(12-15(2)29-14)30(26,27)19-8-6-17(7-9-19)21(25)28-13-16-4-3-5-18(10-16)20(22)24/h3-10,14-15H,11-13H2,1-2H3,(H2,22,24).
What are the key properties of (3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
(3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 432.50 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 55634452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).