[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C23H27NO7S — CID 51437066

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1
InChIInChI=1S/C23H27NO7S/c1-15-13-24(14-16(2)30-15)32(27,28)21-11-7-19(8-12-21)23(26)31-17(3)22(25)18-5-9-20(29-4)10-6-18/h5-12,15-17H,13-14H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyXURUGZFBIQSVJM-ZACQAIPSSA-N
MW461.54 g/mol
LogP2.92
Rot. Bonds7

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 51437066) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID51437066
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1
InChIInChI=1S/C23H27NO7S/c1-15-13-24(14-16(2)30-15)32(27,28)21-11-7-19(8-12-21)23(26)31-17(3)22(25)18-5-9-20(29-4)10-6-18/h5-12,15-17H,13-14H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyXURUGZFBIQSVJM-ZACQAIPSSA-N
XLogP2.92
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16560470
[(1S)-1-phenylethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25471498
(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
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55398284
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
N-[1-(2,4-dimethoxyphenyl)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55580765
(2R,6S)-4-[4-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylmorpholine
CID 26833180
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42898128

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 51437066) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is XURUGZFBIQSVJM-ZACQAIPSSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-15-13-24(14-16(2)30-15)32(27,28)21-11-7-19(8-12-21)23(26)31-17(3)22(25)18-5-9-20(29-4)10-6-18/h5-12,15-17H,13-14H2,1-4H3/t15-,16-,17+/m1/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 461.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 51437066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).