3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide

C36H46Cl2N6O4S — CID 25261025

About 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide

3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide (PubChem CID 25261025) has the molecular formula C36H46Cl2N6O4S and a molecular weight of 729.78 g/mol. Its IUPAC name is 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide
• PubChem CID: 25261025
• Molecular Formula: C36H46Cl2N6O4S
• Molecular Weight: 729.78 g/mol
• Exact Mass: 728.27
• IUPAC Name: 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(N)(=O)=O)CC1
• InChI: InChI=1S/C36H46Cl2N6O4S/c1-7-48-30-23-31(34(2,3)4)40-24-29(30)32-41-35(5,25-9-13-27(37)14-10-25)36(6,26-11-15-28(38)16-12-26)44(32)33(45)43-20-18-42(19-21-43)17-8-22-49(39,46)47/h9-16,23-24H,7-8,17-22H2,1-6H3,(H2,39,46,47)/t35-,36+/m0/s1
• InChIKey: CBFSUMFSJPUSJC-MPQUPPDSSA-N
• XLogP: 6.39
• TPSA: 121.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.78
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide?

The IUPAC name of 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide (CID 25261025) is 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide.

What is the SMILES notation for 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide?

The canonical SMILES for 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(N)(=O)=O)CC1.

What is the InChIKey of 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide?

The InChIKey is CBFSUMFSJPUSJC-MPQUPPDSSA-N. The full InChI is InChI=1S/C36H46Cl2N6O4S/c1-7-48-30-23-31(34(2,3)4)40-24-29(30)32-41-35(5,25-9-13-27(37)14-10-25)36(6,26-11-15-28(38)16-12-26)44(32)33(45)43-20-18-42(19-21-43)17-8-22-49(39,46)47/h9-16,23-24H,7-8,17-22H2,1-6H3,(H2,39,46,47)/t35-,36+/m0/s1.

What are the key properties of 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide?

3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide has a molecular weight of 729.78 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 25261025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).