2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C24H21BrN6O4S — CID 22103490

About 2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 22103490) has the molecular formula C24H21BrN6O4S and a molecular weight of 569.44 g/mol. Its IUPAC name is 2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 22103490
• Molecular Formula: C24H21BrN6O4S
• Molecular Weight: 569.44 g/mol
• Exact Mass: 568.05
• IUPAC Name: 2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• SMILES: Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNc2[nH]ncc2Br)c1C
• InChI: InChI=1S/C24H21BrN6O4S/c1-14-15(2)30-35-23(14)31-36(32,33)21-6-4-3-5-19(21)18-8-7-16(24-26-9-10-34-24)11-17(18)12-27-22-20(25)13-28-29-22/h3-11,13,31H,12H2,1-2H3,(H2,27,28,29)
• InChIKey: KVNKTTZYLSRLLO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 138.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 22103490) is 2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

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

The canonical SMILES for 2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CNc2[nH]ncc2Br)c1C.

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

The InChIKey is KVNKTTZYLSRLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN6O4S/c1-14-15(2)30-35-23(14)31-36(32,33)21-6-4-3-5-19(21)18-8-7-16(24-26-9-10-34-24)11-17(18)12-27-22-20(25)13-28-29-22/h3-11,13,31H,12H2,1-2H3,(H2,27,28,29).

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

2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 569.44 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(4-bromo-1H-pyrazol-5-yl)amino]methyl]-4-(1,3-oxazol-2-yl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 22103490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).