[4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate

C17H14F2N2O6S — CID 170128460

IUPAC[4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate
SMILESCC(=O)Nc1cc(F)c(C(=O)NS(=O)(=O)c2ccc(OC(C)=O)cc2)c(F)c1
InChIInChI=1S/C17H14F2N2O6S/c1-9(22)20-11-7-14(18)16(15(19)8-11)17(24)21-28(25,26)13-5-3-12(4-6-13)27-10(2)23/h3-8H,1-2H3,(H,20,22)(H,21,24)
InChIKeyIDJGOKZKWXZOMJ-UHFFFAOYSA-N
MW412.37 g/mol
LogP1.97
Rot. Bonds5

About [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate

[4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate (PubChem CID 170128460) has the molecular formula C17H14F2N2O6S and a molecular weight of 412.37 g/mol. Its IUPAC name is [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate
PubChem CID170128460
Molecular FormulaC17H14F2N2O6S
Molecular Weight412.37 g/mol
Exact Mass412.05
IUPAC Name[4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate
SMILESCC(=O)Nc1cc(F)c(C(=O)NS(=O)(=O)c2ccc(OC(C)=O)cc2)c(F)c1
InChIInChI=1S/C17H14F2N2O6S/c1-9(22)20-11-7-14(18)16(15(19)8-11)17(24)21-28(25,26)13-5-3-12(4-6-13)27-10(2)23/h3-8H,1-2H3,(H,20,22)(H,21,24)
InChIKeyIDJGOKZKWXZOMJ-UHFFFAOYSA-N
XLogP1.97
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate?
The IUPAC name of [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate (CID 170128460) is [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate?
The canonical SMILES for [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate is CC(=O)Nc1cc(F)c(C(=O)NS(=O)(=O)c2ccc(OC(C)=O)cc2)c(F)c1.
What is the InChIKey of [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate?
The InChIKey is IDJGOKZKWXZOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O6S/c1-9(22)20-11-7-14(18)16(15(19)8-11)17(24)21-28(25,26)13-5-3-12(4-6-13)27-10(2)23/h3-8H,1-2H3,(H,20,22)(H,21,24).
What are the key properties of [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate?
[4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate has a molecular weight of 412.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetamido-2,6-difluorobenzoyl)sulfamoyl]phenyl] acetate is sourced from PubChem (CID 170128460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).