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

C21H15BrClN3O4S — CID 2799972

IUPACN-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide
SMILESCOc1ccc(Br)c(-c2nnc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H15BrClN3O4S/c1-29-14-8-11-18(22)17(12-14)21-25-24-20(30-21)16-4-2-3-5-19(16)26-31(27,28)15-9-6-13(23)7-10-15/h2-12,26H,1H3
InChIKeyHNHJXTVJJXUZFO-UHFFFAOYSA-N
MW520.79 g/mol
LogP5.63
Rot. Bonds6

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

N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide (PubChem CID 2799972) has the molecular formula C21H15BrClN3O4S and a molecular weight of 520.79 g/mol. Its IUPAC name is N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide
PubChem CID2799972
Molecular FormulaC21H15BrClN3O4S
Molecular Weight520.79 g/mol
Exact Mass518.97
IUPAC NameN-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide
SMILESCOc1ccc(Br)c(-c2nnc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C21H15BrClN3O4S/c1-29-14-8-11-18(22)17(12-14)21-25-24-20(30-21)16-4-2-3-5-19(16)26-31(27,28)15-9-6-13(23)7-10-15/h2-12,26H,1H3
InChIKeyHNHJXTVJJXUZFO-UHFFFAOYSA-N
XLogP5.63
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.79
LogP ≤ 55.63
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-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide (CID 2799972) is N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide is COc1ccc(Br)c(-c2nnc(-c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)o2)c1.
What is the InChIKey of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide?
The InChIKey is HNHJXTVJJXUZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3O4S/c1-29-14-8-11-18(22)17(12-14)21-25-24-20(30-21)16-4-2-3-5-19(16)26-31(27,28)15-9-6-13(23)7-10-15/h2-12,26H,1H3.
What are the key properties of N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide?
N-[2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chlorobenzenesulfonamide has a molecular weight of 520.79 g/mol, XLogP of 5.63, 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-chlorobenzenesulfonamide is sourced from PubChem (CID 2799972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).