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

C36H46Cl2N6O6S — CID 87845072

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-methyl-N-propan-2-ylacetamide

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide (PubChem CID 87845072) 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-methyl-N-propan-2-ylacetamide.

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-methyl-N-propan-2-ylacetamide
• PubChem CID: 87845072
• 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-methyl-N-propan-2-ylacetamide
• SMILES: CCOc1ccc(S(=O)(=O)N(C)OC)cc1C1(C(=O)N2CCN(CC(=O)N(C)C(C)C)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C36H46Cl2N6O6S/c1-7-50-31-17-16-29(51(47,48)42(5)49-6)22-30(31)36(35(46)44-20-18-43(19-21-44)23-32(45)41(4)24(2)3)39-33(25-8-12-27(37)13-9-25)34(40-36)26-10-14-28(38)15-11-26/h8-17,22,24,33-34,39-40H,7,18-21,23H2,1-6H3/t33-,34+,36?
• InChIKey: XVZPXNDEFNUBOC-LUYFRYOTSA-N
• XLogP: 4.41
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.77
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
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-methyl-N-propan-2-ylacetamide?

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-methyl-N-propan-2-ylacetamide (CID 87845072) 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-methyl-N-propan-2-ylacetamide.

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-methyl-N-propan-2-ylacetamide?

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-methyl-N-propan-2-ylacetamide is CCOc1ccc(S(=O)(=O)N(C)OC)cc1C1(C(=O)N2CCN(CC(=O)N(C)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-methyl-N-propan-2-ylacetamide?

The InChIKey is XVZPXNDEFNUBOC-LUYFRYOTSA-N. The full InChI is InChI=1S/C36H46Cl2N6O6S/c1-7-50-31-17-16-29(51(47,48)42(5)49-6)22-30(31)36(35(46)44-20-18-43(19-21-44)23-32(45)41(4)24(2)3)39-33(25-8-12-27(37)13-9-25)34(40-36)26-10-14-28(38)15-11-26/h8-17,22,24,33-34,39-40H,7,18-21,23H2,1-6H3/t33-,34+,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-methyl-N-propan-2-ylacetamide?

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-5-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 761.77 g/mol, XLogP of 4.41, 12 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-[methoxy(methyl)sulfamoyl]phenyl]imidazolidine-2-carbonyl]piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 87845072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).