3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine

C39H52Cl2N4O3S — CID 91027797

About 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine

3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine (PubChem CID 91027797) has the molecular formula C39H52Cl2N4O3S and a molecular weight of 727.84 g/mol. Its IUPAC name is 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine.

Molecular Properties

• Compound Name: 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine
• PubChem CID: 91027797
• Molecular Formula: C39H52Cl2N4O3S
• Molecular Weight: 727.84 g/mol
• Exact Mass: 726.31
• IUPAC Name: 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](CC)(c2ccc(Cl)cc2)[C@@](CC)(c2ccc(Cl)cc2)N1C1CN(CCCS(C)(=O)=O)CCN1
• InChI: InChI=1S/C39H52Cl2N4O3S/c1-8-38(28-12-17-31(40)18-13-28)39(9-2,29-14-19-32(41)20-15-29)45(35-27-44(24-22-42-35)23-11-25-49(7,46)47)36(43-38)33-21-16-30(37(4,5)6)26-34(33)48-10-3/h12-21,26,35,42H,8-11,22-25,27H2,1-7H3/t35?,38-,39+/m0/s1
• InChIKey: XCDXLOVQHDHICG-CCIHBPQYSA-N
• XLogP: 8.03
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.84
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine?

The IUPAC name of 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine (CID 91027797) is 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine.

What is the SMILES notation for 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine?

The canonical SMILES for 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](CC)(c2ccc(Cl)cc2)[C@@](CC)(c2ccc(Cl)cc2)N1C1CN(CCCS(C)(=O)=O)CCN1.

What is the InChIKey of 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine?

The InChIKey is XCDXLOVQHDHICG-CCIHBPQYSA-N. The full InChI is InChI=1S/C39H52Cl2N4O3S/c1-8-38(28-12-17-31(40)18-13-28)39(9-2,29-14-19-32(41)20-15-29)45(35-27-44(24-22-42-35)23-11-25-49(7,46)47)36(43-38)33-21-16-30(37(4,5)6)26-34(33)48-10-3/h12-21,26,35,42H,8-11,22-25,27H2,1-7H3/t35?,38-,39+/m0/s1.

What are the key properties of 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine?

3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine has a molecular weight of 727.84 g/mol, XLogP of 8.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-1-(3-methylsulfonylpropyl)piperazine is sourced from PubChem (CID 91027797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).