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

C22H18BrN3O4S — CID 2799973

IUPACN-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(Br)c(-c2nnc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)o2)c1
InChIInChI=1S/C22H18BrN3O4S/c1-14-7-10-16(11-8-14)31(27,28)26-20-6-4-3-5-17(20)21-24-25-22(30-21)18-13-15(29-2)9-12-19(18)23/h3-13,26H,1-2H3
InChIKeyJVYLDZRHLBWMGO-UHFFFAOYSA-N
MW500.37 g/mol
LogP5.28
Rot. Bonds6

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

N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 2799973) has the molecular formula C22H18BrN3O4S and a molecular weight of 500.37 g/mol. Its IUPAC name is N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID2799973
Molecular FormulaC22H18BrN3O4S
Molecular Weight500.37 g/mol
Exact Mass499.02
IUPAC NameN-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(Br)c(-c2nnc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)o2)c1
InChIInChI=1S/C22H18BrN3O4S/c1-14-7-10-16(11-8-14)31(27,28)26-20-6-4-3-5-17(20)21-24-25-22(30-21)18-13-15(29-2)9-12-19(18)23/h3-13,26H,1-2H3
InChIKeyJVYLDZRHLBWMGO-UHFFFAOYSA-N
XLogP5.28
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.37
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide (CID 2799973) is N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide is COc1ccc(Br)c(-c2nnc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)o2)c1.
What is the InChIKey of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is JVYLDZRHLBWMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O4S/c1-14-7-10-16(11-8-14)31(27,28)26-20-6-4-3-5-17(20)21-24-25-22(30-21)18-13-15(29-2)9-12-19(18)23/h3-13,26H,1-2H3.
What are the key properties of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 500.37 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2799973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).