(Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C32H32N4O4S2 — CID 18806703

About (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

(Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 18806703) has the molecular formula C32H32N4O4S2 and a molecular weight of 600.77 g/mol. Its IUPAC name is (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
• PubChem CID: 18806703
• Molecular Formula: C32H32N4O4S2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.19
• IUPAC Name: (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
• SMILES: Cc1ccc(S(=O)(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)cc1
• InChI: InChI=1S/C32H32N4O4S2/c1-23-12-14-29(15-13-23)41(37,38)31(19-33)18-27-22-36(28-9-5-4-6-10-28)34-32(27)26-8-7-11-30(17-26)42(39,40)35-20-24(2)16-25(3)21-35/h4-15,17-18,22,24-25H,16,20-21H2,1-3H3/b31-18-
• InChIKey: JFBOEZGFPHMHNX-MNBJERMJSA-N
• XLogP: 5.85
• TPSA: 113.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

The IUPAC name of (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 18806703) is (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

The canonical SMILES for (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CC(C)CC(C)C3)c2)cc1.

What is the InChIKey of (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

The InChIKey is JFBOEZGFPHMHNX-MNBJERMJSA-N. The full InChI is InChI=1S/C32H32N4O4S2/c1-23-12-14-29(15-13-23)41(37,38)31(19-33)18-27-22-36(28-9-5-4-6-10-28)34-32(27)26-8-7-11-30(17-26)42(39,40)35-20-24(2)16-25(3)21-35/h4-15,17-18,22,24-25H,16,20-21H2,1-3H3/b31-18-.

What are the key properties of (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

(Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 600.77 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 18806703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).