N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide

C17H17N3O3S2 — CID 1432814

IUPACN-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
SMILESCc1ccc(CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)cc1
InChIInChI=1S/C17H17N3O3S2/c1-12-3-5-13(6-4-12)11-24-17-19-18-16(23-17)14-7-9-15(10-8-14)20-25(2,21)22/h3-10,20H,11H2,1-2H3
InChIKeyRQLLOISSLPDVDP-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.71
Rot. Bonds6

About N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide

N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide (PubChem CID 1432814) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
PubChem CID1432814
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC NameN-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
SMILESCc1ccc(CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)cc1
InChIInChI=1S/C17H17N3O3S2/c1-12-3-5-13(6-4-12)11-24-17-19-18-16(23-17)14-7-9-15(10-8-14)20-25(2,21)22/h3-10,20H,11H2,1-2H3
InChIKeyRQLLOISSLPDVDP-UHFFFAOYSA-N
XLogP3.71
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 1150484
N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432675
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432899
N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432749
N-[4-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150498
N-(4-acetylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3305415
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 39530703
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3300380
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432839

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide (CID 1432814) is N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide is Cc1ccc(CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)cc1.
What is the InChIKey of N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The InChIKey is RQLLOISSLPDVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-12-3-5-13(6-4-12)11-24-17-19-18-16(23-17)14-7-9-15(10-8-14)20-25(2,21)22/h3-10,20H,11H2,1-2H3.
What are the key properties of N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide has a molecular weight of 375.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 1432814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).