(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide

C27H24BrN3O4S — CID 23017029

About (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide

(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide (PubChem CID 23017029) has the molecular formula C27H24BrN3O4S and a molecular weight of 566.48 g/mol. Its IUPAC name is (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
• PubChem CID: 23017029
• Molecular Formula: C27H24BrN3O4S
• Molecular Weight: 566.48 g/mol
• Exact Mass: 565.07
• IUPAC Name: (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
• SMILES: COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccc(Cn2cccn2)cc1Cc1ccccc1
• InChI: InChI=1S/C27H24BrN3O4S/c1-35-25-12-11-24(28)18-26(25)36(33,34)30-27(32)13-10-22-9-8-21(19-31-15-5-14-29-31)17-23(22)16-20-6-3-2-4-7-20/h2-15,17-18H,16,19H2,1H3,(H,30,32)/b13-10+
• InChIKey: KZJPCLIMFGEABU-JLHYYAGUSA-N
• XLogP: 4.81
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?

The IUPAC name of (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide (CID 23017029) is (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide.

What is the SMILES notation for (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?

The canonical SMILES for (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide is COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccc(Cn2cccn2)cc1Cc1ccccc1.

What is the InChIKey of (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?

The InChIKey is KZJPCLIMFGEABU-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H24BrN3O4S/c1-35-25-12-11-24(28)18-26(25)36(33,34)30-27(32)13-10-22-9-8-21(19-31-15-5-14-29-31)17-23(22)16-20-6-3-2-4-7-20/h2-15,17-18H,16,19H2,1H3,(H,30,32)/b13-10+.

What are the key properties of (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?

(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide has a molecular weight of 566.48 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 23017029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).