2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide

C36H46Cl2N6O6S — CID 87845957

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

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide (PubChem CID 87845957) has the molecular formula C36H46Cl2N6O6S and a molecular weight of 761.77 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide
• PubChem CID: 87845957
• Molecular Formula: C36H46Cl2N6O6S
• Molecular Weight: 761.77 g/mol
• Exact Mass: 760.26
• IUPAC Name: 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide
• SMILES: CCOc1ccc(S(=O)(=O)N(C)OC)cc1C1(C(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C36H46Cl2N6O6S/c1-7-50-30-17-16-28(51(47,48)42(5)49-6)22-29(30)36(34(46)44-20-18-43(19-21-44)23-31(45)39-35(2,3)4)40-32(24-8-12-26(37)13-9-24)33(41-36)25-10-14-27(38)15-11-25/h8-17,22,32-33,40-41H,7,18-21,23H2,1-6H3,(H,39,45)/t32-,33+,36?
• InChIKey: BZFSSIOCMQQJBV-HLVFALOXSA-N
• XLogP: 4.46
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.77
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide?

The IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide (CID 87845957) is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide.

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

The canonical SMILES for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide is CCOc1ccc(S(=O)(=O)N(C)OC)cc1C1(C(=O)N2CCN(CC(=O)NC(C)(C)C)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]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide?

The InChIKey is BZFSSIOCMQQJBV-HLVFALOXSA-N. The full InChI is InChI=1S/C36H46Cl2N6O6S/c1-7-50-30-17-16-28(51(47,48)42(5)49-6)22-29(30)36(34(46)44-20-18-43(19-21-44)23-31(45)39-35(2,3)4)40-32(24-8-12-26(37)13-9-24)33(41-36)25-10-14-27(38)15-11-25/h8-17,22,32-33,40-41H,7,18-21,23H2,1-6H3,(H,39,45)/t32-,33+,36?.

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

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide has a molecular weight of 761.77 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 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-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 87845957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).