(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate

C20H21NO7S — CID 8868752

IUPAC(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21NO7S/c1-14(22)15-6-7-18(19(13-15)26-2)28-20(23)16-4-3-5-17(12-16)29(24,25)21-8-10-27-11-9-21/h3-7,12-13H,8-11H2,1-2H3
InChIKeyFGTPCRDTXIWAED-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.14
Rot. Bonds6

About (4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate

(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 8868752) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
PubChem CID8868752
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1cc(C(C)=O)ccc1OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21NO7S/c1-14(22)15-6-7-18(19(13-15)26-2)28-20(23)16-4-3-5-17(12-16)29(24,25)21-8-10-27-11-9-21/h3-7,12-13H,8-11H2,1-2H3
InChIKeyFGTPCRDTXIWAED-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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Related Compounds

(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
CID 16572627
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 55314726
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2679308
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
N-(4-acetylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081959
(2-methoxyphenyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 8778499
1-[3-[(3-morpholin-4-ylsulfonylphenyl)methoxy]phenyl]ethanone
CID 8531809
1-(3-acetylphenyl)-3-(3-morpholin-4-ylsulfonylphenyl)urea
CID 2956467
2-(4-methoxyphenyl)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2662298
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate (CID 8868752) is (4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate is COc1cc(C(C)=O)ccc1OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is FGTPCRDTXIWAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-14(22)15-6-7-18(19(13-15)26-2)28-20(23)16-4-3-5-17(12-16)29(24,25)21-8-10-27-11-9-21/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate?
(4-acetyl-2-methoxyphenyl) 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 (4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 8868752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).