(E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide

C29H27N5O4S — CID 6056244

About (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 6056244) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 6056244
• Molecular Formula: C29H27N5O4S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.18
• IUPAC Name: (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)cc1
• InChI: InChI=1S/C29H27N5O4S/c1-4-38-26-14-12-24(13-15-26)31-29(35)22(19-30)18-23-20-34(25-8-6-5-7-9-25)32-28(23)21-10-16-27(17-11-21)39(36,37)33(2)3/h5-18,20H,4H2,1-3H3,(H,31,35)/b22-18+
• InChIKey: RAGKAYDZDBSMGG-RELWKKBWSA-N
• XLogP: 4.73
• TPSA: 117.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide (CID 6056244) is (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)cc1.

What is the InChIKey of (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide?

The InChIKey is RAGKAYDZDBSMGG-RELWKKBWSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-4-38-26-14-12-24(13-15-26)31-29(35)22(19-30)18-23-20-34(25-8-6-5-7-9-25)32-28(23)21-10-16-27(17-11-21)39(36,37)33(2)3/h5-18,20H,4H2,1-3H3,(H,31,35)/b22-18+.

What are the key properties of (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide?

(E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 541.63 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6056244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).