[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate

C22H23FN2O6S — CID 42915262

IUPAC[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C22H23FN2O6S/c1-24(2)32(29,30)18-7-5-6-16(14-18)22(28)31-19-8-3-4-13-25(21(19)27)20(26)15-9-11-17(23)12-10-15/h5-7,9-12,14,19H,3-4,8,13H2,1-2H3
InChIKeyGEESLQYBBOOYKC-UHFFFAOYSA-N
MW462.50 g/mol
LogP2.45
Rot. Bonds5

About [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate

[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 42915262) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate
PubChem CID42915262
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C22H23FN2O6S/c1-24(2)32(29,30)18-7-5-6-16(14-18)22(28)31-19-8-3-4-13-25(21(19)27)20(26)15-9-11-17(23)12-10-15/h5-7,9-12,14,19H,3-4,8,13H2,1-2H3
InChIKeyGEESLQYBBOOYKC-UHFFFAOYSA-N
XLogP2.45
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate
CID 39903568
[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate
CID 92511577
[(3S)-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)benzoate
CID 8763209
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
N,N-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 8502446
[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273491
(3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one
CID 2091886
3-chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017772
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017769
3-[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 55805326
cyclododecyl 4-(dimethylsulfamoyl)benzoate
CID 5032612

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate (CID 42915262) is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OC2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c1.
What is the InChIKey of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is GEESLQYBBOOYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c1-24(2)32(29,30)18-7-5-6-16(14-18)22(28)31-19-8-3-4-13-25(21(19)27)20(26)15-9-11-17(23)12-10-15/h5-7,9-12,14,19H,3-4,8,13H2,1-2H3.
What are the key properties of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate?
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 462.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 42915262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).