N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide

C29H24N6O4S — CID 22103544

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 22103544) has the molecular formula C29H24N6O4S and a molecular weight of 552.62 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide
• PubChem CID: 22103544
• Molecular Formula: C29H24N6O4S
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide
• SMILES: Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2cnc(-c3ccccc3)n2)c1C
• InChI: InChI=1S/C29H24N6O4S/c1-19-20(2)33-39-28(19)34-40(36,37)26-11-7-6-10-25(26)24-13-12-22(29-30-14-15-38-29)16-23(24)17-35-18-31-27(32-35)21-8-4-3-5-9-21/h3-16,18,34H,17H2,1-2H3
• InChIKey: ZBESNMIAWWTMDM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 128.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide (CID 22103544) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2cnc(-c3ccccc3)n2)c1C.

What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide?

The InChIKey is ZBESNMIAWWTMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O4S/c1-19-20(2)33-39-28(19)34-40(36,37)26-11-7-6-10-25(26)24-13-12-22(29-30-14-15-38-29)16-23(24)17-35-18-31-27(32-35)21-8-4-3-5-9-21/h3-16,18,34H,17H2,1-2H3.

What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide?

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 552.62 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[(3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22103544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).