[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C34H39Cl3N4O6S2 — CID 74767683

About [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 74767683) has the molecular formula C34H39Cl3N4O6S2 and a molecular weight of 770.20 g/mol. Its IUPAC name is [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
• PubChem CID: 74767683
• Molecular Formula: C34H39Cl3N4O6S2
• Molecular Weight: 770.20 g/mol
• Exact Mass: 768.14
• IUPAC Name: [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
• SMILES: CCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCS(C)(=O)=O)CC1
• InChI: InChI=1S/C34H39Cl3N4O6S2/c1-6-47-29-22-28(37)30(49(5,45)46)21-27(29)31-38-33(2,23-7-11-25(35)12-8-23)34(3,24-9-13-26(36)14-10-24)41(31)32(42)40-17-15-39(16-18-40)19-20-48(4,43)44/h7-14,21-22H,6,15-20H2,1-5H3/t33-,34+/m0/s1
• InChIKey: DXJFJRWWQRTMGG-SZAHLOSFSA-N
• XLogP: 6.12
• TPSA: 116.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.20
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 74767683) is [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is CCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCS(C)(=O)=O)CC1.

What is the InChIKey of [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

The InChIKey is DXJFJRWWQRTMGG-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H39Cl3N4O6S2/c1-6-47-29-22-28(37)30(49(5,45)46)21-27(29)31-38-33(2,23-7-11-25(35)12-8-23)34(3,24-9-13-26(36)14-10-24)41(31)32(42)40-17-15-39(16-18-40)19-20-48(4,43)44/h7-14,21-22H,6,15-20H2,1-5H3/t33-,34+/m0/s1.

What are the key properties of [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

[(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 770.20 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 74767683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).