N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide

C26H26ClN3O3S — CID 2799981

IUPACN-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(C)cc1Cl
InChIInChI=1S/C26H26ClN3O3S/c1-16-15-23(17(2)14-21(16)27)34(31,32)30-22-9-7-6-8-20(22)25-29-28-24(33-25)18-10-12-19(13-11-18)26(3,4)5/h6-15,30H,1-5H3
InChIKeyYGBQGUOJWBJRCJ-UHFFFAOYSA-N
MW496.03 g/mol
LogP6.77
Rot. Bonds5

About N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide

N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide (PubChem CID 2799981) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide
PubChem CID2799981
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC NameN-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(C)cc1Cl
InChIInChI=1S/C26H26ClN3O3S/c1-16-15-23(17(2)14-21(16)27)34(31,32)30-22-9-7-6-8-20(22)25-29-28-24(33-25)18-10-12-19(13-11-18)26(3,4)5/h6-15,30H,1-5H3
InChIKeyYGBQGUOJWBJRCJ-UHFFFAOYSA-N
XLogP6.77
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 56.77
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-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide (CID 2799981) is N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(C)cc1Cl.
What is the InChIKey of N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide?
The InChIKey is YGBQGUOJWBJRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-16-15-23(17(2)14-21(16)27)34(31,32)30-22-9-7-6-8-20(22)25-29-28-24(33-25)18-10-12-19(13-11-18)26(3,4)5/h6-15,30H,1-5H3.
What are the key properties of N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide?
N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide has a molecular weight of 496.03 g/mol, XLogP of 6.77, 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-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-chloro-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 2799981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).