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

C20H22ClN3O3S3 — CID 53484189

IUPACN-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)c1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C20H22ClN3O3S3/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
InChIKeyVSTGPWKRJYILBH-UHFFFAOYSA-N
MW484.07 g/mol
LogP5.10
Rot. Bonds10

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

N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide (PubChem CID 53484189) has the molecular formula C20H22ClN3O3S3 and a molecular weight of 484.07 g/mol. Its IUPAC name is N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
PubChem CID53484189
Molecular FormulaC20H22ClN3O3S3
Molecular Weight484.07 g/mol
Exact Mass483.05
IUPAC NameN-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)c1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C20H22ClN3O3S3/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
InChIKeyVSTGPWKRJYILBH-UHFFFAOYSA-N
XLogP5.10
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.07
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-1-(5-((4-chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylpropan-1-amine hydrochloride
CID 6603410
(1S)-1-{5-[(4-chlorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}-2-phenylethanamine
CID 1872573
N-[1-(5-(4-Fluorobenzylthio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl]-4-methylbenzenesulphonamide
CID 53484188
4-chloro-N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanyl-propyl]benzenesulfonamide
CID 53484192
N-[1-(5-(4-Fluorobenzylthio)-1,3,4-oxadiazol-2-yl)ethyl]-4-methylbenzenesulphonamide
CID 71590208
N-[1-(5-(4-Fluorobenzylthio)-1,3,4-oxadiazol-2-yl)ethyl]-4-chlorobenzenesulphonamide
CID 71590210
N-[1-(5-(4-Bromobenzylthio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl]-4-methylbenzenesulphonamide
CID 53484187
N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-3-methylsulfanyl-propyl]-4-chloro-benzenesulfonamide
CID 53484190
N-[1-(5-(4-Bromobenzylthio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl]-4-chlorobenzenesulphonamide
CID 53484191
4-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanyl-propyl]benzenesulfonamide
CID 53484205
N-[1-(5-(4-Bromobenzylthio)-1,3,4-oxadiazol-2-yl)ethyl]-4-chlorobenzenesulphonamide
CID 53484207
N-[1-(5-(4-Chlorobenzylthio)-1,3,4-oxadiazol-2-yl)ethyl]-4-methylbenzenesulphonamide
CID 57498472

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide (CID 53484189) is N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)c1nnc(SCc2ccc(Cl)cc2)o1.
What is the InChIKey of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is VSTGPWKRJYILBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S3/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-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide?
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 484.07 g/mol, XLogP of 5.10, 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-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 53484189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).