N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide

C22H17F2N3O3S — CID 2742975

IUPACN-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3nnc(Cc4cc(F)cc(F)c4)o3)c2)cc1
InChIInChI=1S/C22H17F2N3O3S/c1-14-5-7-20(8-6-14)31(28,29)27-19-4-2-3-16(12-19)22-26-25-21(30-22)11-15-9-17(23)13-18(24)10-15/h2-10,12-13,27H,11H2,1H3
InChIKeyDIXFNMQBOOFHAG-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.71
Rot. Bonds6

About N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide

N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 2742975) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID2742975
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC NameN-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3nnc(Cc4cc(F)cc(F)c4)o3)c2)cc1
InChIInChI=1S/C22H17F2N3O3S/c1-14-5-7-20(8-6-14)31(28,29)27-19-4-2-3-16(12-19)22-26-25-21(30-22)11-15-9-17(23)13-18(24)10-15/h2-10,12-13,27H,11H2,1H3
InChIKeyDIXFNMQBOOFHAG-UHFFFAOYSA-N
XLogP4.71
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide (CID 2742975) is N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(-c3nnc(Cc4cc(F)cc(F)c4)o3)c2)cc1.
What is the InChIKey of N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is DIXFNMQBOOFHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c1-14-5-7-20(8-6-14)31(28,29)27-19-4-2-3-16(12-19)22-26-25-21(30-22)11-15-9-17(23)13-18(24)10-15/h2-10,12-13,27H,11H2,1H3.
What are the key properties of N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 441.46 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2742975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).