N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide

C21H23N3O4S2 — CID 1432899

IUPACN-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
SMILESCc1cc(C)c(C)c(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)c1C
InChIInChI=1S/C21H23N3O4S2/c1-12-10-13(2)15(4)19(14(12)3)18(25)11-29-21-23-22-20(28-21)16-6-8-17(9-7-16)24-30(5,26)27/h6-10,24H,11H2,1-5H3
InChIKeyLCKRNSFMLGTNSJ-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.32
Rot. Bonds7

About N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide

N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide (PubChem CID 1432899) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
PubChem CID1432899
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
SMILESCc1cc(C)c(C)c(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)c1C
InChIInChI=1S/C21H23N3O4S2/c1-12-10-13(2)15(4)19(14(12)3)18(25)11-29-21-23-22-20(28-21)16-6-8-17(9-7-16)24-30(5,26)27/h6-10,24H,11H2,1-5H3
InChIKeyLCKRNSFMLGTNSJ-UHFFFAOYSA-N
XLogP4.32
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1172913
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1139697
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432839
N-(4-acetylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3305415
N-[4-[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide
CID 5008123
N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432814
2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3201499
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-(2-bromophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1432792
2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3201480
N-[4-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 3201508
methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3201484

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide (CID 1432899) is N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide is Cc1cc(C)c(C)c(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)c1C.
What is the InChIKey of N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The InChIKey is LCKRNSFMLGTNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-12-10-13(2)15(4)19(14(12)3)18(25)11-29-21-23-22-20(28-21)16-6-8-17(9-7-16)24-30(5,26)27/h6-10,24H,11H2,1-5H3.
What are the key properties of N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide has a molecular weight of 445.57 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 1432899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).