[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'}

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Related Compounds

[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
[4-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)benzoyl]sulfamoyl]phenyl] acetate
CID 170128452
[4-[[4-(tert-butylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 1311332
N-[2-fluoro-5-[(4-methoxyphenyl)sulfonylamino]phenyl]acetamide
CID 46603660
N-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 134040597
[4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate
CID 139452941
N-[4-[(4-acetamidophenyl)sulfonylsulfamoyl]phenyl]acetamide
CID 71349024
N-[4-[(2,3,4,5,6-pentafluorophenyl)sulfamoyl]phenyl]acetamide
CID 5193248
[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
CID 177425846
N-(4-chlorophenyl)sulfonylacetamide
CID 139084564
N-[4-fluoro-3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]acetamide
CID 134040610
N-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 22773509

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).