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

C22H26N4O3S — CID 50842176

IUPAC2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(-c2noc(-c3ccccc3S(=O)(=O)NCCCN3CCCC3)n2)cc1
InChIInChI=1S/C22H26N4O3S/c1-17-9-11-18(12-10-17)21-24-22(29-25-21)19-7-2-3-8-20(19)30(27,28)23-13-6-16-26-14-4-5-15-26/h2-3,7-12,23H,4-6,13-16H2,1H3
InChIKeyZJEGCJLJVVRNOT-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.48
Rot. Bonds8

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

2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 50842176) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID50842176
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(-c2noc(-c3ccccc3S(=O)(=O)NCCCN3CCCC3)n2)cc1
InChIInChI=1S/C22H26N4O3S/c1-17-9-11-18(12-10-17)21-24-22(29-25-21)19-7-2-3-8-20(19)30(27,28)23-13-6-16-26-14-4-5-15-26/h2-3,7-12,23H,4-6,13-16H2,1H3
InChIKeyZJEGCJLJVVRNOT-UHFFFAOYSA-N
XLogP3.48
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 50842206
N-[(4-methylphenyl)methyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 46397233
N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50839253
N-(2-methylbutan-2-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 46397258
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]benzenesulfonamide
CID 92899978
2-methylsulfonyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 78843443
5-[3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 55663484
2-fluoro-5-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47031499
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
4-methyl-N-[3-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]propyl]benzenesulfonamide
CID 131936556
5-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 50841991
2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61106774

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 50842176) is 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is Cc1ccc(-c2noc(-c3ccccc3S(=O)(=O)NCCCN3CCCC3)n2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is ZJEGCJLJVVRNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-17-9-11-18(12-10-17)21-24-22(29-25-21)19-7-2-3-8-20(19)30(27,28)23-13-6-16-26-14-4-5-15-26/h2-3,7-12,23H,4-6,13-16H2,1H3.
What are the key properties of 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50842176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).