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

C24H23N3O3S2 — CID 53484206

IUPACN-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C24H23N3O3S2/c1-18-12-14-21(15-13-18)32(28,29)27-22(16-19-8-4-2-5-9-19)23-25-26-24(30-23)31-17-20-10-6-3-7-11-20/h2-15,22,27H,16-17H2,1H3
InChIKeyJYHKHRQDECDMHS-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.93
Rot. Bonds9

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

N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 53484206) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID53484206
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC NameN-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)o2)cc1
InChIInChI=1S/C24H23N3O3S2/c1-18-12-14-21(15-13-18)32(28,29)27-22(16-19-8-4-2-5-9-19)23-25-26-24(30-23)31-17-20-10-6-3-7-11-20/h2-15,22,27H,16-17H2,1H3
InChIKeyJYHKHRQDECDMHS-UHFFFAOYSA-N
XLogP4.93
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S,E)-1-(5-(cinnamylthio)-1,3,4-oxadiazol-2-yl)-2-phenylethanamine hydrochloride
CID 16682473
(S)-1-(5-(benzylsulfonyl)-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 1942062
(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 1947485
(S)-1-(5-(ethylsulfonyl)-1,3,4-oxadiazol-2-yl)-2-phenylethanamine
CID 2040060
N-[1-(5-(4-Fluorobenzylthio)-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl]-4-methylbenzenesulphonamide
CID 53484188
N-[1-(5-(4-Fluorobenzylthio)-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulphonamide
CID 71590162
N-[1-(5-(4-Fluorobenzylthio)-1,3,4-oxadiazol-2-yl)ethyl]-4-methylbenzenesulphonamide
CID 71590208
N-[1-(5-Benzylthio-1,3,4-oxadiazol-2-yl)ethyl]-4-methylbenzenesulphonamide
CID 71590130
N-[1-(5-(4-Bromobenzylthio)-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulphonamide
CID 71590161
N-[1-(5-Benzylthio-1,3,4-oxadiazol-2-yl)-3-(methylthio)propyl]-4-methylbenzenesulphonamide
CID 71590192
N-[1-(5-(4-Chlorobenzylthio)-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulphonamide
CID 71590243
(1S)-1-{5-[(2-fluorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-2-phenylethanamine
CID 662216

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide (CID 53484206) is N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nnc(SCc3ccccc3)o2)cc1.
What is the InChIKey of N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is JYHKHRQDECDMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-18-12-14-21(15-13-18)32(28,29)27-22(16-19-8-4-2-5-9-19)23-25-26-24(30-23)31-17-20-10-6-3-7-11-20/h2-15,22,27H,16-17H2,1H3.
What are the key properties of N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide?
N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 465.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 53484206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).