2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide

C37H46Cl2N6O7S — CID 68872400

About 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 68872400) has the molecular formula C37H46Cl2N6O7S and a molecular weight of 789.78 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
• PubChem CID: 68872400
• Molecular Formula: C37H46Cl2N6O7S
• Molecular Weight: 789.78 g/mol
• Exact Mass: 788.25
• IUPAC Name: 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
• SMILES: CCOc1cc(C)c(S(=O)(=O)NCOC)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NC(C)COC)CC1
• InChI: InChI=1S/C37H46Cl2N6O7S/c1-6-52-31-19-24(2)32(53(48,49)40-23-51-5)20-30(31)36-42-34(26-7-11-28(38)12-8-26)35(27-9-13-29(39)14-10-27)45(36)37(47)44-17-15-43(16-18-44)21-33(46)41-25(3)22-50-4/h7-14,19-20,25,34-35,40H,6,15-18,21-23H2,1-5H3,(H,41,46)/t25?,34-,35+/m0/s1
• InChIKey: CCEZGLBWOOLNBK-QQIBRJBOSA-N
• XLogP: 5.02
• TPSA: 142.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.78
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?

The IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide (CID 68872400) is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide.

What is the SMILES notation for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?

The canonical SMILES for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide is CCOc1cc(C)c(S(=O)(=O)NCOC)cc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NC(C)COC)CC1.

What is the InChIKey of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?

The InChIKey is CCEZGLBWOOLNBK-QQIBRJBOSA-N. The full InChI is InChI=1S/C37H46Cl2N6O7S/c1-6-52-31-19-24(2)32(53(48,49)40-23-51-5)20-30(31)36-42-34(26-7-11-28(38)12-8-26)35(27-9-13-29(39)14-10-27)45(36)37(47)44-17-15-43(16-18-44)21-33(46)41-25(3)22-50-4/h7-14,19-20,25,34-35,40H,6,15-18,21-23H2,1-5H3,(H,41,46)/t25?,34-,35+/m0/s1.

What are the key properties of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide?

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 789.78 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-(methoxymethylsulfamoyl)-4-methylphenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 68872400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).