[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C26H29ClN4O5S — CID 16541292

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 16541292) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
• PubChem CID: 16541292
• Molecular Formula: C26H29ClN4O5S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.15
• IUPAC Name: [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
• SMILES: Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c2Cl)cc1
• InChI: InChI=1S/C26H29ClN4O5S/c1-17-6-9-20(10-7-17)15-31-26(27)22(19(3)29-31)12-13-25(33)36-16-24(32)28-23-14-21(11-8-18(23)2)37(34,35)30(4)5/h6-14H,15-16H2,1-5H3,(H,28,32)/b13-12+
• InChIKey: KVXKPXPZWNOVAW-OUKQBFOZSA-N
• XLogP: 3.96
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 16541292) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c2Cl)cc1.

What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

The InChIKey is KVXKPXPZWNOVAW-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H29ClN4O5S/c1-17-6-9-20(10-7-17)15-31-26(27)22(19(3)29-31)12-13-25(33)36-16-24(32)28-23-14-21(11-8-18(23)2)37(34,35)30(4)5/h6-14H,15-16H2,1-5H3,(H,28,32)/b13-12+.

What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 545.06 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 16541292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).