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

C20H22FN3O3S3 — CID 53484188

IUPACN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)c1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C20H22FN3O3S3/c1-14-3-9-17(10-4-14)30(25,26)24-18(11-12-28-2)19-22-23-20(27-19)29-13-15-5-7-16(21)8-6-15/h3-10,18,24H,11-13H2,1-2H3
InChIKeyLVAYWUUREXECEL-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.58
Rot. Bonds10

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

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide (PubChem CID 53484188) has the molecular formula C20H22FN3O3S3 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
PubChem CID53484188
Molecular FormulaC20H22FN3O3S3
Molecular Weight467.61 g/mol
Exact Mass467.08
IUPAC NameN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)c1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C20H22FN3O3S3/c1-14-3-9-17(10-4-14)30(25,26)24-18(11-12-28-2)19-22-23-20(27-19)29-13-15-5-7-16(21)8-6-15/h3-10,18,24H,11-13H2,1-2H3
InChIKeyLVAYWUUREXECEL-UHFFFAOYSA-N
XLogP4.58
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide (CID 53484188) is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)c1nnc(SCc2ccc(F)cc2)o1.
What is the InChIKey of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is LVAYWUUREXECEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S3/c1-14-3-9-17(10-4-14)30(25,26)24-18(11-12-28-2)19-22-23-20(27-19)29-13-15-5-7-16(21)8-6-15/h3-10,18,24H,11-13H2,1-2H3.
What are the key properties of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 467.61 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 53484188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).