[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C27H27NO6S — CID 25398309

IUPAC[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)c2)C[C@@H](C)O1
InChIInChI=1S/C27H27NO6S/c1-19-17-28(18-20(2)33-19)35(31,32)24-15-9-14-23(16-24)27(30)34-26(22-12-7-4-8-13-22)25(29)21-10-5-3-6-11-21/h3-16,19-20,26H,17-18H2,1-2H3/t19-,20-,26+/m1/s1
InChIKeyIXGNERUDXMMDKS-KYTVRQNUSA-N
MW493.58 g/mol
LogP4.27
Rot. Bonds7

About [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 25398309) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID25398309
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)c2)C[C@@H](C)O1
InChIInChI=1S/C27H27NO6S/c1-19-17-28(18-20(2)33-19)35(31,32)24-15-9-14-23(16-24)27(30)34-26(22-12-7-4-8-13-22)25(29)21-10-5-3-6-11-21/h3-16,19-20,26H,17-18H2,1-2H3/t19-,20-,26+/m1/s1
InChIKeyIXGNERUDXMMDKS-KYTVRQNUSA-N
XLogP4.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate with MolForge

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Related Compounds

[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 51695432
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16560470
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-hydroxy-2-phenylethyl)benzamide
CID 55370203
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
[(1S)-1-phenylethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25471498
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-phenylpropyl)benzamide
CID 43010790
(4-chlorophenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764523
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16593272
(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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 25398309) is [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)c2)C[C@@H](C)O1.
What is the InChIKey of [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is IXGNERUDXMMDKS-KYTVRQNUSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-19-17-28(18-20(2)33-19)35(31,32)24-15-9-14-23(16-24)27(30)34-26(22-12-7-4-8-13-22)25(29)21-10-5-3-6-11-21/h3-16,19-20,26H,17-18H2,1-2H3/t19-,20-,26+/m1/s1.
What are the key properties of [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 493.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 25398309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).