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

C22H19N3O3S2 — CID 1150484

IUPACN-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4)o3)cc2)cc1
InChIInChI=1S/C22H19N3O3S2/c1-16-7-13-20(14-8-16)30(26,27)25-19-11-9-18(10-12-19)21-23-24-22(28-21)29-15-17-5-3-2-4-6-17/h2-14,25H,15H2,1H3
InChIKeyMXSNWMUEHRJJCX-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.14
Rot. Bonds7

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

N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 1150484) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID1150484
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC NameN-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4)o3)cc2)cc1
InChIInChI=1S/C22H19N3O3S2/c1-16-7-13-20(14-8-16)30(26,27)25-19-11-9-18(10-12-19)21-23-24-22(28-21)29-15-17-5-3-2-4-6-17/h2-14,25H,15H2,1H3
InChIKeyMXSNWMUEHRJJCX-UHFFFAOYSA-N
XLogP5.14
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150498
N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432814
N-[4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150517
2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-benzyl-N-tert-butylacetamide
CID 1432617
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150514
N-[4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 1432113
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432675
N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432749
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 3177844
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 39530703

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide (CID 1150484) is N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4)o3)cc2)cc1.
What is the InChIKey of N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is MXSNWMUEHRJJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-16-7-13-20(14-8-16)30(26,27)25-19-11-9-18(10-12-19)21-23-24-22(28-21)29-15-17-5-3-2-4-6-17/h2-14,25H,15H2,1H3.
What are the key properties of N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide?
N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 437.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1150484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).