3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide

C27H29N5O4S — CID 58874898

About 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide

3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide (PubChem CID 58874898) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide.

Molecular Properties

• Compound Name: 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide
• PubChem CID: 58874898
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide
• SMILES: CC(C)CCN(C)c1ccc(-c2noc(-c3cccc(C(=O)NS(=O)(=O)c4ccccc4)c3)n2)cc1N
• InChI: InChI=1S/C27H29N5O4S/c1-18(2)14-15-32(3)24-13-12-19(17-23(24)28)25-29-27(36-30-25)21-9-7-8-20(16-21)26(33)31-37(34,35)22-10-5-4-6-11-22/h4-13,16-18H,14-15,28H2,1-3H3,(H,31,33)
• InChIKey: AQJQEAXQLYUDJQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 131.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide?

The IUPAC name of 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide (CID 58874898) is 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide.

What is the SMILES notation for 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide?

The canonical SMILES for 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide is CC(C)CCN(C)c1ccc(-c2noc(-c3cccc(C(=O)NS(=O)(=O)c4ccccc4)c3)n2)cc1N.

What is the InChIKey of 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide?

The InChIKey is AQJQEAXQLYUDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-18(2)14-15-32(3)24-13-12-19(17-23(24)28)25-29-27(36-30-25)21-9-7-8-20(16-21)26(33)31-37(34,35)22-10-5-4-6-11-22/h4-13,16-18H,14-15,28H2,1-3H3,(H,31,33).

What are the key properties of 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide?

3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide has a molecular weight of 519.63 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide is sourced from PubChem (CID 58874898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).