N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide

C24H22BrN3O3S2 — CID 71590161

IUPACN-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C24H22BrN3O3S2/c1-17-7-13-21(14-8-17)33(29,30)28-22(15-18-5-3-2-4-6-18)23-26-27-24(31-23)32-16-19-9-11-20(25)12-10-19/h2-14,22,28H,15-16H2,1H3
InChIKeyUUWFEKQGZXMSPJ-UHFFFAOYSA-N
MW544.50 g/mol
LogP5.70
Rot. Bonds9

About N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide

N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 71590161) has the molecular formula C24H22BrN3O3S2 and a molecular weight of 544.50 g/mol. Its IUPAC name is N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID71590161
Molecular FormulaC24H22BrN3O3S2
Molecular Weight544.50 g/mol
Exact Mass543.03
IUPAC NameN-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C24H22BrN3O3S2/c1-17-7-13-21(14-8-17)33(29,30)28-22(15-18-5-3-2-4-6-18)23-26-27-24(31-23)32-16-19-9-11-20(25)12-10-19/h2-14,22,28H,15-16H2,1H3
InChIKeyUUWFEKQGZXMSPJ-UHFFFAOYSA-N
XLogP5.70
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide (CID 71590161) is N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nnc(SCc3ccc(Br)cc3)o2)cc1.
What is the InChIKey of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is UUWFEKQGZXMSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3S2/c1-17-7-13-21(14-8-17)33(29,30)28-22(15-18-5-3-2-4-6-18)23-26-27-24(31-23)32-16-19-9-11-20(25)12-10-19/h2-14,22,28H,15-16H2,1H3.
What are the key properties of N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 544.50 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71590161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).