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

C18H18ClN3O3S2 — CID 57498472

IUPACN-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)c2nnc(SCc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H18ClN3O3S2/c1-12-3-9-16(10-4-12)27(23,24)22-13(2)17-20-21-18(25-17)26-11-14-5-7-15(19)8-6-14/h3-10,13,22H,11H2,1-2H3
InChIKeyPZIVGQCXRDGTIQ-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.36
Rot. Bonds7

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

N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 57498472) has the molecular formula C18H18ClN3O3S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID57498472
Molecular FormulaC18H18ClN3O3S2
Molecular Weight423.95 g/mol
Exact Mass423.05
IUPAC NameN-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)c2nnc(SCc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H18ClN3O3S2/c1-12-3-9-16(10-4-12)27(23,24)22-13(2)17-20-21-18(25-17)26-11-14-5-7-15(19)8-6-14/h3-10,13,22H,11H2,1-2H3
InChIKeyPZIVGQCXRDGTIQ-UHFFFAOYSA-N
XLogP4.36
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-Chlorobenzylthio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl]-4-methylbenzenesulphonamide
CID 53484189
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-Benzylthio-1,3,4-oxadiazol-2-yl)ethyl]-4-methylbenzenesulphonamide
CID 71590130
N-[1-(5-(4-Chlorobenzylthio)-1,3,4-oxadiazol-2-yl)ethyl]-4-chlorobenzenesulphonamide
CID 71590191

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide (CID 57498472) is N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)c2nnc(SCc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is PZIVGQCXRDGTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S2/c1-12-3-9-16(10-4-12)27(23,24)22-13(2)17-20-21-18(25-17)26-11-14-5-7-15(19)8-6-14/h3-10,13,22H,11H2,1-2H3.
What are the key properties of N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide?
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 423.95 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 57498472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).