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

C20H23N3O3S3 — CID 71590192

IUPACN-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C20H23N3O3S3/c1-15-8-10-17(11-9-15)29(24,25)23-18(12-13-27-2)19-21-22-20(26-19)28-14-16-6-4-3-5-7-16/h3-11,18,23H,12-14H2,1-2H3
InChIKeyBYNJCSDIERFFBE-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.44
Rot. Bonds10

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

N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide (PubChem CID 71590192) has the molecular formula C20H23N3O3S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
PubChem CID71590192
Molecular FormulaC20H23N3O3S3
Molecular Weight449.62 g/mol
Exact Mass449.09
IUPAC NameN-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C20H23N3O3S3/c1-15-8-10-17(11-9-15)29(24,25)23-18(12-13-27-2)19-21-22-20(26-19)28-14-16-6-4-3-5-7-16/h3-11,18,23H,12-14H2,1-2H3
InChIKeyBYNJCSDIERFFBE-UHFFFAOYSA-N
XLogP4.44
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide (CID 71590192) is N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)c1nnc(SCc2ccccc2)o1.
What is the InChIKey of N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is BYNJCSDIERFFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S3/c1-15-8-10-17(11-9-15)29(24,25)23-18(12-13-27-2)19-21-22-20(26-19)28-14-16-6-4-3-5-7-16/h3-11,18,23H,12-14H2,1-2H3.
What are the key properties of N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 449.62 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71590192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).