4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one

C31H31Cl3N4O5S — CID 74767432

About 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one

4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one (PubChem CID 74767432) has the molecular formula C31H31Cl3N4O5S and a molecular weight of 678.04 g/mol. Its IUPAC name is 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one
• PubChem CID: 74767432
• Molecular Formula: C31H31Cl3N4O5S
• Molecular Weight: 678.04 g/mol
• Exact Mass: 676.11
• IUPAC Name: 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one
• SMILES: CCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C31H31Cl3N4O5S/c1-5-43-25-17-24(34)26(44(4,41)42)16-23(25)28-36-30(2,19-6-10-21(32)11-7-19)31(3,20-8-12-22(33)13-9-20)38(28)29(40)37-15-14-35-27(39)18-37/h6-13,16-17H,5,14-15,18H2,1-4H3,(H,35,39)/t30-,31+/m0/s1
• InChIKey: GGAFLMQZXXDLPY-IOWSJCHKSA-N
• XLogP: 5.89
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.04
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one?

The IUPAC name of 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one (CID 74767432) is 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one.

What is the SMILES notation for 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one?

The canonical SMILES for 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one is CCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one?

The InChIKey is GGAFLMQZXXDLPY-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H31Cl3N4O5S/c1-5-43-25-17-24(34)26(44(4,41)42)16-23(25)28-36-30(2,19-6-10-21(32)11-7-19)31(3,20-8-12-22(33)13-9-20)38(28)29(40)37-15-14-35-27(39)18-37/h6-13,16-17H,5,14-15,18H2,1-4H3,(H,35,39)/t30-,31+/m0/s1.

What are the key properties of 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one?

4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 678.04 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 74767432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).