3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide

C22H23ClFN3O6S — CID 138520692

IUPAC3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
SMILESCOc1c(S(=O)(=O)NC(c2n[nH]c(=O)o2)C(C)c2c(F)ccc(C)c2C)ccc(Cl)c1C(C)=O
InChIInChI=1S/C22H23ClFN3O6S/c1-10-6-8-15(24)17(11(10)2)12(3)19(21-25-26-22(29)33-21)27-34(30,31)16-9-7-14(23)18(13(4)28)20(16)32-5/h6-9,12,19,27H,1-5H3,(H,26,29)
InChIKeyFUBPLGZZKBHUDG-UHFFFAOYSA-N
MW511.96 g/mol
LogP3.81
Rot. Bonds8

About 3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide

3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide (PubChem CID 138520692) has the molecular formula C22H23ClFN3O6S and a molecular weight of 511.96 g/mol. Its IUPAC name is 3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
PubChem CID138520692
Molecular FormulaC22H23ClFN3O6S
Molecular Weight511.96 g/mol
Exact Mass511.10
IUPAC Name3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
SMILESCOc1c(S(=O)(=O)NC(c2n[nH]c(=O)o2)C(C)c2c(F)ccc(C)c2C)ccc(Cl)c1C(C)=O
InChIInChI=1S/C22H23ClFN3O6S/c1-10-6-8-15(24)17(11(10)2)12(3)19(21-25-26-22(29)33-21)27-34(30,31)16-9-7-14(23)18(13(4)28)20(16)32-5/h6-9,12,19,27H,1-5H3,(H,26,29)
InChIKeyFUBPLGZZKBHUDG-UHFFFAOYSA-N
XLogP3.81
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-(3-ethyl-6-fluoro-2-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-(1-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 138520540
5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid
CID 138520399
5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide
CID 138520632
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide
CID 138520677
[5-chloro-8-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl] acetate
CID 138520250
4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide
CID 174219029
5-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trifluoromethyl)-2,3-dihydrochromene-8-sulfonamide
CID 155163239
(4S)-5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-hydroxy-4-(trideuteriomethyl)-2,3-dihydrochromene-8-sulfonamide
CID 177373466
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide
CID 138520556
N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide
CID 153494559
2-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-methylimidazole-4-sulfonamide
CID 138520527
4-chloro-N-[(1S,2R)-2-[6-fluoro-3-(6-methoxy-3-pyridinyl)-2-methylphenyl]-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
CID 138520704

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide (CID 138520692) is 3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide is COc1c(S(=O)(=O)NC(c2n[nH]c(=O)o2)C(C)c2c(F)ccc(C)c2C)ccc(Cl)c1C(C)=O.
What is the InChIKey of 3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide?
The InChIKey is FUBPLGZZKBHUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O6S/c1-10-6-8-15(24)17(11(10)2)12(3)19(21-25-26-22(29)33-21)27-34(30,31)16-9-7-14(23)18(13(4)28)20(16)32-5/h6-9,12,19,27H,1-5H3,(H,26,29).
What are the key properties of 3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide?
3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide has a molecular weight of 511.96 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 138520692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).