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

C17H16ClN3O3S2 — CID 1432675

IUPACN-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H16ClN3O3S2/c1-2-26(22,23)21-15-9-5-13(6-10-15)16-19-20-17(24-16)25-11-12-3-7-14(18)8-4-12/h3-10,21H,2,11H2,1H3
InChIKeyUUSJNKGEHCNCKP-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.44
Rot. Bonds7

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

N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide (PubChem CID 1432675) has the molecular formula C17H16ClN3O3S2 and a molecular weight of 409.92 g/mol. Its IUPAC name is N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
PubChem CID1432675
Molecular FormulaC17H16ClN3O3S2
Molecular Weight409.92 g/mol
Exact Mass409.03
IUPAC NameN-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H16ClN3O3S2/c1-2-26(22,23)21-15-9-5-13(6-10-15)16-19-20-17(24-16)25-11-12-3-7-14(18)8-4-12/h3-10,21H,2,11H2,1H3
InChIKeyUUSJNKGEHCNCKP-UHFFFAOYSA-N
XLogP4.44
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432749
N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432814
methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 647980
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
2-(4-chlorophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 55443484
N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 1150484
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3201462
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 43811926
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 54132706

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide (CID 1432675) is N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
The InChIKey is UUSJNKGEHCNCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S2/c1-2-26(22,23)21-15-9-5-13(6-10-15)16-19-20-17(24-16)25-11-12-3-7-14(18)8-4-12/h3-10,21H,2,11H2,1H3.
What are the key properties of N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 409.92 g/mol, XLogP of 4.44, 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]ethanesulfonamide is sourced from PubChem (CID 1432675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).