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

C21H23NO6S — CID 4292149

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC(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
InChIKeyAIECHMAHNWAIIP-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.44
Rot. Bonds6

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

(1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4292149) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID4292149
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC(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
InChIKeyAIECHMAHNWAIIP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 4292149) is (1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OC(C)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is AIECHMAHNWAIIP-UHFFFAOYSA-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.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
(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 (1-oxo-1-phenylpropan-2-yl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4292149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).