(Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C32H30N6O3S — CID 18806671

About (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 18806671) has the molecular formula C32H30N6O3S and a molecular weight of 578.70 g/mol. Its IUPAC name is (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 18806671
• Molecular Formula: C32H30N6O3S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.21
• IUPAC Name: (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
• SMILES: CC1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)c3nc4ccccc4n3C)c2)CC(C)O1
• InChI: InChI=1S/C32H30N6O3S/c1-22-19-37(20-23(2)41-22)42(39,40)28-13-9-10-24(17-28)31-26(21-38(35-31)27-11-5-4-6-12-27)16-25(18-33)32-34-29-14-7-8-15-30(29)36(32)3/h4-17,21-23H,19-20H2,1-3H3/b25-16-
• InChIKey: VERWNHHSYSJYHR-XYGWBWBKSA-N
• XLogP: 5.29
• TPSA: 106.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 18806671) is (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is CC1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(/C#N)c3nc4ccccc4n3C)c2)CC(C)O1.

What is the InChIKey of (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is VERWNHHSYSJYHR-XYGWBWBKSA-N. The full InChI is InChI=1S/C32H30N6O3S/c1-22-19-37(20-23(2)41-22)42(39,40)28-13-9-10-24(17-28)31-26(21-38(35-31)27-11-5-4-6-12-27)16-25(18-33)32-34-29-14-7-8-15-30(29)36(32)3/h4-17,21-23H,19-20H2,1-3H3/b25-16-.

What are the key properties of (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 578.70 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 18806671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).