[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C35H42Cl2N4O5S — CID 68686309

About [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 68686309) has the molecular formula C35H42Cl2N4O5S and a molecular weight of 701.72 g/mol. Its IUPAC name is [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
• PubChem CID: 68686309
• Molecular Formula: C35H42Cl2N4O5S
• Molecular Weight: 701.72 g/mol
• Exact Mass: 700.23
• IUPAC Name: [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(C2=NC(C)(c3ccc(Cl)cc3)C(C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCS(C)(=O)=O)CC2)c(OC(C)C)c1
• InChI: InChI=1S/C35H42Cl2N4O5S/c1-24(2)46-31-23-29(45-5)15-16-30(31)32-38-34(3,25-7-11-27(36)12-8-25)35(4,26-9-13-28(37)14-10-26)41(32)33(42)40-19-17-39(18-20-40)21-22-47(6,43)44/h7-16,23-24H,17-22H2,1-6H3
• InChIKey: YVZOPNSMEXZMMQ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 91.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.72
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

The IUPAC name of [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 68686309) is [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

The canonical SMILES for [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is COc1ccc(C2=NC(C)(c3ccc(Cl)cc3)C(C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCS(C)(=O)=O)CC2)c(OC(C)C)c1.

What is the InChIKey of [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

The InChIKey is YVZOPNSMEXZMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N4O5S/c1-24(2)46-31-23-29(45-5)15-16-30(31)32-38-34(3,25-7-11-27(36)12-8-25)35(4,26-9-13-28(37)14-10-26)41(32)33(42)40-19-17-39(18-20-40)21-22-47(6,43)44/h7-16,23-24H,17-22H2,1-6H3.

What are the key properties of [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 701.72 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 68686309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).