3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide

C20H22N4O3S — CID 120862484

IUPAC3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C)c(-c2nc(C3(N)CCC3)no2)c1
InChIInChI=1S/C20H22N4O3S/c1-13-8-9-15(28(25,26)24-17-7-4-3-6-14(17)2)12-16(13)18-22-19(23-27-18)20(21)10-5-11-20/h3-4,6-9,12,24H,5,10-11,21H2,1-2H3
InChIKeyIHLAXJNVZRPJLE-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.49
Rot. Bonds5

About 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide

3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide (PubChem CID 120862484) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
PubChem CID120862484
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C)c(-c2nc(C3(N)CCC3)no2)c1
InChIInChI=1S/C20H22N4O3S/c1-13-8-9-15(28(25,26)24-17-7-4-3-6-14(17)2)12-16(13)18-22-19(23-27-18)20(21)10-5-11-20/h3-4,6-9,12,24H,5,10-11,21H2,1-2H3
InChIKeyIHLAXJNVZRPJLE-UHFFFAOYSA-N
XLogP3.49
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)benzenesulfonamide
CID 120851063
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-4-methylbenzenesulfonamide;hydrochloride
CID 120858541
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 120858671
1-[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851935
1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859044
N-(2-methylphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 95234534
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-4-fluorobenzenesulfonamide
CID 120855146
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)benzenesulfonamide
CID 120863292
1-[5-[2-(2-methylphenyl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859836
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
CID 120862662
1-[5-(2-chloro-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851298
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863340

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide (CID 120862484) is 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide is Cc1ccccc1NS(=O)(=O)c1ccc(C)c(-c2nc(C3(N)CCC3)no2)c1.
What is the InChIKey of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
The InChIKey is IHLAXJNVZRPJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-8-9-15(28(25,26)24-17-7-4-3-6-14(17)2)12-16(13)18-22-19(23-27-18)20(21)10-5-11-20/h3-4,6-9,12,24H,5,10-11,21H2,1-2H3.
What are the key properties of 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide?
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 120862484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).