3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide

C21H15F2N3O3S — CID 138008041

IUPAC3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccc(F)c(F)c4)no3)c2)c1
InChIInChI=1S/C21H15F2N3O3S/c1-13-4-2-6-16(10-13)26-30(27,28)17-7-3-5-15(11-17)21-24-20(25-29-21)14-8-9-18(22)19(23)12-14/h2-12,26H,1H3
InChIKeyAESPNFQXPNNMEM-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.79
Rot. Bonds5

About 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide (PubChem CID 138008041) has the molecular formula C21H15F2N3O3S and a molecular weight of 427.43 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide
PubChem CID138008041
Molecular FormulaC21H15F2N3O3S
Molecular Weight427.43 g/mol
Exact Mass427.08
IUPAC Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccc(F)c(F)c4)no3)c2)c1
InChIInChI=1S/C21H15F2N3O3S/c1-13-4-2-6-16(10-13)26-30(27,28)17-7-3-5-15(11-17)21-24-20(25-29-21)14-8-9-18(22)19(23)12-14/h2-12,26H,1H3
InChIKeyAESPNFQXPNNMEM-UHFFFAOYSA-N
XLogP4.79
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
CID 53042636
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839104
4-fluoro-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110643729
N-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 50823083
N-[4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methoxybenzenesulfonamide
CID 50823137
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 46365646
3-methyl-N-(3-methylphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-benzofuran-5-sulfonamide
CID 53082477
N-[4-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 50839201
N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 35521934
N-(3-chlorophenyl)-3-[3-(1,2-oxazol-5-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 166213096
N-(2,5-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839280
3,4-dichloro-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110418417

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide (CID 138008041) is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide is Cc1cccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccc(F)c(F)c4)no3)c2)c1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide?
The InChIKey is AESPNFQXPNNMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3S/c1-13-4-2-6-16(10-13)26-30(27,28)17-7-3-5-15(11-17)21-24-20(25-29-21)14-8-9-18(22)19(23)12-14/h2-12,26H,1H3.
What are the key properties of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide?
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide has a molecular weight of 427.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 138008041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).