2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide

C39H52Cl2N6O8S — CID 87845338

About 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide (PubChem CID 87845338) has the molecular formula C39H52Cl2N6O8S and a molecular weight of 835.85 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide
• PubChem CID: 87845338
• Molecular Formula: C39H52Cl2N6O8S
• Molecular Weight: 835.85 g/mol
• Exact Mass: 834.29
• IUPAC Name: 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide
• SMILES: CCOc1cc(C)c(S(=O)(=O)N(C)OC)cc1C1(C(=O)N2CCN(CC(=O)N(CCOC)CCOC)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C39H52Cl2N6O8S/c1-7-55-33-24-27(2)34(56(50,51)44(3)54-6)25-32(33)39(38(49)47-18-16-45(17-19-47)26-35(48)46(20-22-52-4)21-23-53-5)42-36(28-8-12-30(40)13-9-28)37(43-39)29-10-14-31(41)15-11-29/h8-15,24-25,36-37,42-43H,7,16-23,26H2,1-6H3/t36-,37+,39?
• InChIKey: VRHDZZJSAUNBTO-AAZKRURQSA-N
• XLogP: 3.98
• TPSA: 142.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.85
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide?

The IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide (CID 87845338) is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide is CCOc1cc(C)c(S(=O)(=O)N(C)OC)cc1C1(C(=O)N2CCN(CC(=O)N(CCOC)CCOC)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.

What is the InChIKey of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide?

The InChIKey is VRHDZZJSAUNBTO-AAZKRURQSA-N. The full InChI is InChI=1S/C39H52Cl2N6O8S/c1-7-55-33-24-27(2)34(56(50,51)44(3)54-6)25-32(33)39(38(49)47-18-16-45(17-19-47)26-35(48)46(20-22-52-4)21-23-53-5)42-36(28-8-12-30(40)13-9-28)37(43-39)29-10-14-31(41)15-11-29/h8-15,24-25,36-37,42-43H,7,16-23,26H2,1-6H3/t36-,37+,39?.

What are the key properties of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide?

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide has a molecular weight of 835.85 g/mol, XLogP of 3.98, 17 rotatable bonds, 2 hydrogen bond donors, and 11 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-[methoxy(methyl)sulfamoyl]-4-methylphenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide is sourced from PubChem (CID 87845338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).