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

C21H16ClN3O3S2 — CID 1432082

IUPACN-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1)c1ccccc1
InChIInChI=1S/C21H16ClN3O3S2/c22-17-10-6-15(7-11-17)14-29-21-24-23-20(28-21)16-8-12-18(13-9-16)25-30(26,27)19-4-2-1-3-5-19/h1-13,25H,14H2
InChIKeyJBDYVDOQYCUWQG-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.48
Rot. Bonds7

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

N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide (PubChem CID 1432082) has the molecular formula C21H16ClN3O3S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
PubChem CID1432082
Molecular FormulaC21H16ClN3O3S2
Molecular Weight457.96 g/mol
Exact Mass457.03
IUPAC NameN-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1)c1ccccc1
InChIInChI=1S/C21H16ClN3O3S2/c22-17-10-6-15(7-11-17)14-29-21-24-23-20(28-21)16-8-12-18(13-9-16)25-30(26,27)19-4-2-1-3-5-19/h1-13,25H,14H2
InChIKeyJBDYVDOQYCUWQG-UHFFFAOYSA-N
XLogP5.48
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 654288
N-{4-[5-(4-Methyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-phenyl}-benzenesulfonamide
CID 1432093
2-[(4-chlorobenzyl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 1930455
N-(4-chlorophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 162655195
N-(3-chlorophenyl)-2-[[5-(4-sulfamoylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 162672646
Methyl 2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 651381
N-{4-[5-(2-Chloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-phenyl}-4-methyl-benzenesulfonamide
CID 1150498
3,5-dichloro-N-[4-(1,3,4-oxadiazol-2-yl)phenyl]benzenesulfonamide
CID 72547023
4-[5-[(1,1-Dioxo-1-benzothiophen-3-yl)sulfanyl]-1,3,4-oxadiazol-2-yl]aniline
CID 145990969
N-(4-chlorophenyl)-1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanesulfonamide
CID 46933654
4-methyl-N-[4-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 168272578
4-methyl-N-[4-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 168283243

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide (CID 1432082) is N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
The InChIKey is JBDYVDOQYCUWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S2/c22-17-10-6-15(7-11-17)14-29-21-24-23-20(28-21)16-8-12-18(13-9-16)25-30(26,27)19-4-2-1-3-5-19/h1-13,25H,14H2.
What are the key properties of N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide has a molecular weight of 457.96 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 1432082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).