[(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

C37H46Cl2N4O4S — CID 57379041

About [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

[(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (PubChem CID 57379041) has the molecular formula C37H46Cl2N4O4S and a molecular weight of 713.77 g/mol. Its IUPAC name is [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• PubChem CID: 57379041
• Molecular Formula: C37H46Cl2N4O4S
• Molecular Weight: 713.77 g/mol
• Exact Mass: 712.26
• IUPAC Name: [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• SMILES: COc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
• InChI: InChI=1S/C37H46Cl2N4O4S/c1-35(2,3)28-13-18-31(32(25-28)47-6)33-40-36(4,26-9-14-29(38)15-10-26)37(5,27-11-16-30(39)17-12-27)43(33)34(44)42-22-20-41(21-23-42)19-8-24-48(7,45)46/h9-18,25H,8,19-24H2,1-7H3/t36-,37+/m0/s1
• InChIKey: ULLVLMLMBIYQBX-PQQNNWGCSA-N
• XLogP: 7.36
• TPSA: 82.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.77
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (CID 57379041) is [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is COc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1.

What is the InChIKey of [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The InChIKey is ULLVLMLMBIYQBX-PQQNNWGCSA-N. The full InChI is InChI=1S/C37H46Cl2N4O4S/c1-35(2,3)28-13-18-31(32(25-28)47-6)33-40-36(4,26-9-14-29(38)15-10-26)37(5,27-11-16-30(39)17-12-27)43(33)34(44)42-22-20-41(21-23-42)19-8-24-48(7,45)46/h9-18,25H,8,19-24H2,1-7H3/t36-,37+/m0/s1.

What are the key properties of [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

[(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone has a molecular weight of 713.77 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-(4-tert-butyl-2-methoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 57379041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).