(2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C20H21NO7S — CID 2123814

IUPAC(2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H21NO7S/c1-14(22)16-5-3-4-6-17(16)28-20(23)15-7-8-18(26-2)19(13-15)29(24,25)21-9-11-27-12-10-21/h3-8,13H,9-12H2,1-2H3
InChIKeyKFSDDGXIVDKCSS-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.14
Rot. Bonds6

About (2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

(2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2123814) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is (2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2123814
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name(2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H21NO7S/c1-14(22)16-5-3-4-6-17(16)28-20(23)15-7-8-18(26-2)19(13-15)29(24,25)21-9-11-27-12-10-21/h3-8,13H,9-12H2,1-2H3
InChIKeyKFSDDGXIVDKCSS-UHFFFAOYSA-N
XLogP2.14
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 2123814) is (2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is KFSDDGXIVDKCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-14(22)16-5-3-4-6-17(16)28-20(23)15-7-8-18(26-2)19(13-15)29(24,25)21-9-11-27-12-10-21/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
(2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 419.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2123814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).