3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide

C22H25ClFNO4S — CID 160887222

IUPAC3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C2CCCCO2)c(CC(=O)Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H25ClFNO4S/c1-2-25-30(27,28)18-7-8-19(22-5-3-4-10-29-22)16(14-18)13-17(26)11-15-6-9-21(24)20(23)12-15/h6-9,12,14,22,25H,2-5,10-11,13H2,1H3
InChIKeySNUJVRSJITUXOY-UHFFFAOYSA-N
MW453.96 g/mol
LogP4.37
Rot. Bonds8

About 3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide

3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide (PubChem CID 160887222) has the molecular formula C22H25ClFNO4S and a molecular weight of 453.96 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide
PubChem CID160887222
Molecular FormulaC22H25ClFNO4S
Molecular Weight453.96 g/mol
Exact Mass453.12
IUPAC Name3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C2CCCCO2)c(CC(=O)Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H25ClFNO4S/c1-2-25-30(27,28)18-7-8-19(22-5-3-4-10-29-22)16(14-18)13-17(26)11-15-6-9-21(24)20(23)12-15/h6-9,12,14,22,25H,2-5,10-11,13H2,1H3
InChIKeySNUJVRSJITUXOY-UHFFFAOYSA-N
XLogP4.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)propan-2-one
CID 103039496
1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
CID 103039381
1-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 103039382
3-chloro-N,4-diethylbenzenesulfonamide
CID 165445797
2-(3-chloro-4-fluorophenyl)-1-cyclohexylethanone
CID 103039315
5-(ethylsulfamoyl)-2-fluorobenzoyl chloride
CID 66486989
N-[2-[4-(ethylsulfamoyl)phenyl]ethyl]-2-(oxan-2-yl)acetamide
CID 110624165
3-(aminomethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63287982
3-chloro-N-ethyl-4-(hydroxymethyl)benzenesulfonamide
CID 107090660
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
[3-ethyl-4-(oxolan-2-yl)phenyl]methanol
CID 123620746
N-(4-chloro-2-fluorophenyl)-4-(ethylsulfamoyl)benzamide
CID 9211461

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide (CID 160887222) is 3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide is CCNS(=O)(=O)c1ccc(C2CCCCO2)c(CC(=O)Cc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide?
The InChIKey is SNUJVRSJITUXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO4S/c1-2-25-30(27,28)18-7-8-19(22-5-3-4-10-29-22)16(14-18)13-17(26)11-15-6-9-21(24)20(23)12-15/h6-9,12,14,22,25H,2-5,10-11,13H2,1H3.
What are the key properties of 3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide?
3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide has a molecular weight of 453.96 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-fluorophenyl)-2-oxopropyl]-N-ethyl-4-(oxan-2-yl)benzenesulfonamide is sourced from PubChem (CID 160887222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).