[2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate

C25H22N2O9S — CID 45269341

IUPAC[2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C25H22N2O9S/c1-15(28)34-22-13-18(14-23(35-16(2)29)24(22)36-17(3)30)25(31)26-19-9-11-21(12-10-19)37(32,33)27-20-7-5-4-6-8-20/h4-14,27H,1-3H3,(H,26,31)
InChIKeyFYXZLOHZHPLDJU-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.52
Rot. Bonds8

About [2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate

[2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate (PubChem CID 45269341) has the molecular formula C25H22N2O9S and a molecular weight of 526.52 g/mol. Its IUPAC name is [2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
PubChem CID45269341
Molecular FormulaC25H22N2O9S
Molecular Weight526.52 g/mol
Exact Mass526.10
IUPAC Name[2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C25H22N2O9S/c1-15(28)34-22-13-18(14-23(35-16(2)29)24(22)36-17(3)30)25(31)26-19-9-11-21(12-10-19)37(32,33)27-20-7-5-4-6-8-20/h4-14,27H,1-3H3,(H,26,31)
InChIKeyFYXZLOHZHPLDJU-UHFFFAOYSA-N
XLogP3.52
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-Trimethoxybenzanilide
CID 305103
2-(7-Methoxy-2-Oxo-2h-Chromen-4-Yl)-N-(4-Sulfamoylphenyl)acetamide
CID 41180562
3,4,5-trihydroxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 45271856
N-(4-anilinophenyl)-3,4,5-trimethoxybenzamide
CID 2903122
3,4,5-trihydroxy-N-[4-(o-tolylsulfamoyl)phenyl]benzamide
CID 45267578
[2,3-Diacetoxy-5-[[4-(o-tolylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 45270167
3,4,5-trihydroxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 45270984
N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45272702
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45272707
[2,3-Diacetoxy-5-[[4-[(3-chloro-2-fluoro-phenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
CID 86574281
N-[3-(benzoylamino)phenyl]-3,4,5-trimethoxybenzamide
CID 1364890
3,4,5-trimethoxy-N-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]benzamide
CID 1538439

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate (CID 45269341) is [2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is FYXZLOHZHPLDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O9S/c1-15(28)34-22-13-18(14-23(35-16(2)29)24(22)36-17(3)30)25(31)26-19-9-11-21(12-10-19)37(32,33)27-20-7-5-4-6-8-20/h4-14,27H,1-3H3,(H,26,31).
What are the key properties of [2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate?
[2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 526.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 45269341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).