N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide

C26H33ClN4O3SSi — CID 142717330

About N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide

N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide (PubChem CID 142717330) has the molecular formula C26H33ClN4O3SSi and a molecular weight of 545.18 g/mol. Its IUPAC name is N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
• PubChem CID: 142717330
• Molecular Formula: C26H33ClN4O3SSi
• Molecular Weight: 545.18 g/mol
• Exact Mass: 544.17
• IUPAC Name: N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
• SMILES: CCC(/C=C/C#N)(c1ccc(Cl)cc1)n1ncc2c(C(NS(C)(=O)=O)OCC[Si](C)(C)C)cccc21
• InChI: InChI=1S/C26H33ClN4O3SSi/c1-6-26(15-8-16-28,20-11-13-21(27)14-12-20)31-24-10-7-9-22(23(24)19-29-31)25(30-35(2,32)33)34-17-18-36(3,4)5/h7-15,19,25,30H,6,17-18H2,1-5H3/b15-8+
• InChIKey: CLMPSWSUGSFIHU-OVCLIPMQSA-N
• XLogP: 5.83
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.18
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?

The IUPAC name of N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide (CID 142717330) is N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide.

What is the SMILES notation for N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?

The canonical SMILES for N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide is CCC(/C=C/C#N)(c1ccc(Cl)cc1)n1ncc2c(C(NS(C)(=O)=O)OCC[Si](C)(C)C)cccc21.

What is the InChIKey of N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?

The InChIKey is CLMPSWSUGSFIHU-OVCLIPMQSA-N. The full InChI is InChI=1S/C26H33ClN4O3SSi/c1-6-26(15-8-16-28,20-11-13-21(27)14-12-20)31-24-10-7-9-22(23(24)19-29-31)25(30-35(2,32)33)34-17-18-36(3,4)5/h7-15,19,25,30H,6,17-18H2,1-5H3/b15-8+.

What are the key properties of N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?

N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide has a molecular weight of 545.18 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide is sourced from PubChem (CID 142717330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).