[3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate

C28H21NO7S — CID 23849323

IUPAC[3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccccc3)cc(OC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C28H21NO7S/c1-19(30)29-22-12-14-25(15-13-22)37(33,34)26-17-23(35-27(31)20-8-4-2-5-9-20)16-24(18-26)36-28(32)21-10-6-3-7-11-21/h2-18H,1H3,(H,29,30)
InChIKeyXUSYZPZHKXLXMI-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.92
Rot. Bonds7

About [3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate

[3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate (PubChem CID 23849323) has the molecular formula C28H21NO7S and a molecular weight of 515.54 g/mol. Its IUPAC name is [3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate.

Molecular Properties

Compound Name[3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate
PubChem CID23849323
Molecular FormulaC28H21NO7S
Molecular Weight515.54 g/mol
Exact Mass515.10
IUPAC Name[3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccccc3)cc(OC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C28H21NO7S/c1-19(30)29-22-12-14-25(15-13-22)37(33,34)26-17-23(35-27(31)20-8-4-2-5-9-20)16-24(18-26)36-28(32)21-10-6-3-7-11-21/h2-18H,1H3,(H,29,30)
InChIKeyXUSYZPZHKXLXMI-UHFFFAOYSA-N
XLogP4.92
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate
CID 1116148
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
N-[4-(4-acetamidophenyl)sulfonylphenyl]acetamide azide
CID 159711754
(4-benzamidophenyl) benzoate
CID 569583
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
N-[4-(4-fluorophenyl)sulfonylphenyl]acetamide
CID 3080572
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
(4-acetamidophenyl) 4-iodobenzoate
CID 51152655
3-benzoyloxybenzenesulfonic acid
CID 14014369
N-[3-(benzenesulfonyl)phenyl]acetamide;molecular hydrogen
CID 142001104
phenyl 4-(methoxycarbonylamino)benzoate
CID 17123939
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902

Frequently Asked Questions

What is the IUPAC name of [3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate?
The IUPAC name of [3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate (CID 23849323) is [3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate.
What is the SMILES notation for [3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate?
The canonical SMILES for [3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate is CC(=O)Nc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccccc3)cc(OC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate?
The InChIKey is XUSYZPZHKXLXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO7S/c1-19(30)29-22-12-14-25(15-13-22)37(33,34)26-17-23(35-27(31)20-8-4-2-5-9-20)16-24(18-26)36-28(32)21-10-6-3-7-11-21/h2-18H,1H3,(H,29,30).
What are the key properties of [3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate?
[3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate has a molecular weight of 515.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate is sourced from PubChem (CID 23849323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).