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

C27H24N2O10S — CID 154791697

IUPAC[2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C27H24N2O10S/c1-15(30)19-6-5-7-22(12-19)29-40(35,36)23-10-8-21(9-11-23)28-27(34)20-13-24(37-16(2)31)26(39-18(4)33)25(14-20)38-17(3)32/h5-14,29H,1-4H3,(H,28,34)
InChIKeyJESHIKJOXTWPHW-UHFFFAOYSA-N
MW568.56 g/mol
LogP3.72
Rot. Bonds9

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

[2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 154791697) has the molecular formula C27H24N2O10S and a molecular weight of 568.56 g/mol. Its IUPAC name is [2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID154791697
Molecular FormulaC27H24N2O10S
Molecular Weight568.56 g/mol
Exact Mass568.12
IUPAC Name[2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C27H24N2O10S/c1-15(30)19-6-5-7-22(12-19)29-40(35,36)23-10-8-21(9-11-23)28-27(34)20-13-24(37-16(2)31)26(39-18(4)33)25(14-20)38-17(3)32/h5-14,29H,1-4H3,(H,28,34)
InChIKeyJESHIKJOXTWPHW-UHFFFAOYSA-N
XLogP3.72
TPSA171.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
CID 45270167
N-(4-acetylphenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 7542008
[2,3-diacetyloxy-5-(phenylcarbamoyl)phenyl] acetate
CID 14793866
4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1355824
3-acetamido-N-[4-[(4-iodophenyl)sulfamoyl]phenyl]benzamide
CID 2114640
N-[4-[(3-acetylphenyl)sulfamoyl]phenyl]piperidine-1-carboxamide
CID 2985508
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
3-[(4-methoxyphenyl)sulfonylamino]-N-[4-[4-[[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]phenyl]phenyl]benzamide
CID 121043305
3-[(4-acetamidophenyl)sulfonylamino]-N-methylbenzamide
CID 31580637
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 1287289
[2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate
CID 2326725
methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26886837

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate (CID 154791697) is [2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is JESHIKJOXTWPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O10S/c1-15(30)19-6-5-7-22(12-19)29-40(35,36)23-10-8-21(9-11-23)28-27(34)20-13-24(37-16(2)31)26(39-18(4)33)25(14-20)38-17(3)32/h5-14,29H,1-4H3,(H,28,34).
What are the key properties of [2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate?
[2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 568.56 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 154791697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).