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

C21H16ClN3O3S — CID 2799949

IUPACN-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C21H16ClN3O3S/c1-14-6-12-17(13-7-14)29(26,27)25-19-5-3-2-4-18(19)21-24-23-20(28-21)15-8-10-16(22)11-9-15/h2-13,25H,1H3
InChIKeyAFAJRDBVHZBMLZ-UHFFFAOYSA-N
MW425.90 g/mol
LogP5.17
Rot. Bonds5

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

N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 2799949) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID2799949
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC NameN-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C21H16ClN3O3S/c1-14-6-12-17(13-7-14)29(26,27)25-19-5-3-2-4-18(19)21-24-23-20(28-21)15-8-10-16(22)11-9-15/h2-13,25H,1H3
InChIKeyAFAJRDBVHZBMLZ-UHFFFAOYSA-N
XLogP5.17
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.90
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide (CID 2799949) is N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is AFAJRDBVHZBMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-14-6-12-17(13-7-14)29(26,27)25-19-5-3-2-4-18(19)21-24-23-20(28-21)15-8-10-16(22)11-9-15/h2-13,25H,1H3.
What are the key properties of N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 425.90 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2799949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).