[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C21H23NO6S — CID 40613858

IUPAC[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@H](C)C(=O)c1ccccc1
InChIInChI=1S/C21H23NO6S/c1-15-8-9-18(29(25,26)22-10-12-27-13-11-22)14-19(15)21(24)28-16(2)20(23)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3/t16-/m1/s1
InChIKeyAIECHMAHNWAIIP-MRXNPFEDSA-N
MW417.48 g/mol
LogP2.44
Rot. Bonds6

About [(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 40613858) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID40613858
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@H](C)C(=O)c1ccccc1
InChIInChI=1S/C21H23NO6S/c1-15-8-9-18(29(25,26)22-10-12-27-13-11-22)14-19(15)21(24)28-16(2)20(23)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3/t16-/m1/s1
InChIKeyAIECHMAHNWAIIP-MRXNPFEDSA-N
XLogP2.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528820
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 55316125
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 3646938
(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16578086
[(2S)-1-anilino-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573922
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528832
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(1R)-2-oxo-1,2-diphenylethyl] 2,3-dimethoxy-5-morpholin-4-ylsulfonylbenzoate
CID 2465865
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478788
(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
CID 23761201

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 40613858) is [(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)O[C@H](C)C(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is AIECHMAHNWAIIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-15-8-9-18(29(25,26)22-10-12-27-13-11-22)14-19(15)21(24)28-16(2)20(23)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 417.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 40613858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).