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

C20H19ClFN3O5S — CID 138520313

IUPAC4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide
SMILESC=C(c1c(F)ccc(C)c1C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1OC)c1n[nH]c(=O)o1
InChIInChI=1S/C20H19ClFN3O5S/c1-10-5-7-14(22)17(11(10)2)12(3)18(19-23-24-20(26)30-19)25-31(27,28)16-8-6-13(21)9-15(16)29-4/h5-9,18,25H,3H2,1-2,4H3,(H,24,26)/t18-/m0/s1
InChIKeyVUKOWDDLGVEEAJ-SFHVURJKSA-N
MW467.91 g/mol
LogP3.51
Rot. Bonds7

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

4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide (PubChem CID 138520313) has the molecular formula C20H19ClFN3O5S and a molecular weight of 467.91 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide
PubChem CID138520313
Molecular FormulaC20H19ClFN3O5S
Molecular Weight467.91 g/mol
Exact Mass467.07
IUPAC Name4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide
SMILESC=C(c1c(F)ccc(C)c1C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1OC)c1n[nH]c(=O)o1
InChIInChI=1S/C20H19ClFN3O5S/c1-10-5-7-14(22)17(11(10)2)12(3)18(19-23-24-20(26)30-19)25-31(27,28)16-8-6-13(21)9-15(16)29-4/h5-9,18,25H,3H2,1-2,4H3,(H,24,26)/t18-/m0/s1
InChIKeyVUKOWDDLGVEEAJ-SFHVURJKSA-N
XLogP3.51
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide
CID 167519228
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide
CID 138520556
5-chloro-2-[[(1S,2R)-2-(2-fluoro-4-methylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzamide
CID 154698744
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide
CID 138520677
4-chloro-2-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943283
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 43244846
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
4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide
CID 174219029
4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxybenzenesulfonamide
CID 43547505

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide (CID 138520313) is 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide is C=C(c1c(F)ccc(C)c1C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1OC)c1n[nH]c(=O)o1.
What is the InChIKey of 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide?
The InChIKey is VUKOWDDLGVEEAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19ClFN3O5S/c1-10-5-7-14(22)17(11(10)2)12(3)18(19-23-24-20(26)30-19)25-31(27,28)16-8-6-13(21)9-15(16)29-4/h5-9,18,25H,3H2,1-2,4H3,(H,24,26)/t18-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide?
4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide has a molecular weight of 467.91 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)prop-2-enyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 138520313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).