[2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate

C25H20ClFN2O7S — CID 86574328

IUPAC[2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3F)cc2)cc1OC(C)=O
InChIInChI=1S/C25H20ClFN2O7S/c1-15(30)35-22-12-6-17(14-23(22)36-16(2)31)7-13-24(32)28-18-8-10-19(11-9-18)37(33,34)29-21-5-3-4-20(26)25(21)27/h3-14,29H,1-2H3,(H,28,32)/b13-7+
InChIKeyDKWGBHDZECUVQU-NTUHNPAUSA-N
MW546.96 g/mol
LogP4.78
Rot. Bonds8

About [2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate

[2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 86574328) has the molecular formula C25H20ClFN2O7S and a molecular weight of 546.96 g/mol. Its IUPAC name is [2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID86574328
Molecular FormulaC25H20ClFN2O7S
Molecular Weight546.96 g/mol
Exact Mass546.07
IUPAC Name[2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3F)cc2)cc1OC(C)=O
InChIInChI=1S/C25H20ClFN2O7S/c1-15(30)35-22-12-6-17(14-23(22)36-16(2)31)7-13-24(32)28-18-8-10-19(11-9-18)37(33,34)29-21-5-3-4-20(26)25(21)27/h3-14,29H,1-2H3,(H,28,32)/b13-7+
InChIKeyDKWGBHDZECUVQU-NTUHNPAUSA-N
XLogP4.78
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.96
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate (CID 86574328) is [2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3F)cc2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is DKWGBHDZECUVQU-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H20ClFN2O7S/c1-15(30)35-22-12-6-17(14-23(22)36-16(2)31)7-13-24(32)28-18-8-10-19(11-9-18)37(33,34)29-21-5-3-4-20(26)25(21)27/h3-14,29H,1-2H3,(H,28,32)/b13-7+.
What are the key properties of [2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate?
[2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 546.96 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(E)-3-[4-[(3-chloro-2-fluorophenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 86574328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).