(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

C22H17ClFNO5S — CID 2710036

IUPAC(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCC(=O)c1ccc(OC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)cc1
InChIInChI=1S/C22H17ClFNO5S/c1-14(26)15-3-9-18(10-4-15)30-22(27)20-13-19(11-12-21(20)23)31(28,29)25(2)17-7-5-16(24)6-8-17/h3-13H,1-2H3
InChIKeyFCTKOCGSBLCEII-UHFFFAOYSA-N
MW461.90 g/mol
LogP4.73
Rot. Bonds6

About (4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 2710036) has the molecular formula C22H17ClFNO5S and a molecular weight of 461.90 g/mol. Its IUPAC name is (4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID2710036
Molecular FormulaC22H17ClFNO5S
Molecular Weight461.90 g/mol
Exact Mass461.05
IUPAC Name(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCC(=O)c1ccc(OC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)cc1
InChIInChI=1S/C22H17ClFNO5S/c1-14(26)15-3-9-18(10-4-15)30-22(27)20-13-19(11-12-21(20)23)31(28,29)25(2)17-7-5-16(24)6-8-17/h3-13H,1-2H3
InChIKeyFCTKOCGSBLCEII-UHFFFAOYSA-N
XLogP4.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2632097
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29142275
3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-fluorophenyl)-N-methylbenzenesulfonamide
CID 24983157
[2-(2-fluorophenyl)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29243383
2-chloro-N-(2,4-dimethoxyphenyl)-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 2709372
[4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2569700
2-chloro-N-cyclopropyl-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 27537238
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2696088
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
CID 7923671
(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2339639
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 2710036) is (4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is CC(=O)c1ccc(OC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)cc1.
What is the InChIKey of (4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is FCTKOCGSBLCEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO5S/c1-14(26)15-3-9-18(10-4-15)30-22(27)20-13-19(11-12-21(20)23)31(28,29)25(2)17-7-5-16(24)6-8-17/h3-13H,1-2H3.
What are the key properties of (4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 461.90 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2710036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).