N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide

C37H46Cl2N6O6S2 — CID 67071434

About N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide

N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide (PubChem CID 67071434) has the molecular formula C37H46Cl2N6O6S2 and a molecular weight of 805.85 g/mol. Its IUPAC name is N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide
• PubChem CID: 67071434
• Molecular Formula: C37H46Cl2N6O6S2
• Molecular Weight: 805.85 g/mol
• Exact Mass: 804.23
• IUPAC Name: N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide
• SMILES: CCOc1cc(S(=O)(=O)N2CCCC2)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCNS(C)(=O)=O)CC1
• InChI: InChI=1S/C37H46Cl2N6O6S2/c1-5-51-33-26-31(53(49,50)44-19-6-7-20-44)16-17-32(33)34-41-36(2,27-8-12-29(38)13-9-27)37(3,28-10-14-30(39)15-11-28)45(34)35(46)43-24-22-42(23-25-43)21-18-40-52(4,47)48/h8-17,26,40H,5-7,18-25H2,1-4H3
• InChIKey: VHGZEPSYHUXCTE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 131.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.85
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide (CID 67071434) is N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide is CCOc1cc(S(=O)(=O)N2CCCC2)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCNS(C)(=O)=O)CC1.

What is the InChIKey of N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide?

The InChIKey is VHGZEPSYHUXCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl2N6O6S2/c1-5-51-33-26-31(53(49,50)44-19-6-7-20-44)16-17-32(33)34-41-36(2,27-8-12-29(38)13-9-27)37(3,28-10-14-30(39)15-11-28)45(34)35(46)43-24-22-42(23-25-43)21-18-40-52(4,47)48/h8-17,26,40H,5-7,18-25H2,1-4H3.

What are the key properties of N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide?

N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide has a molecular weight of 805.85 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 67071434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).