(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride

C30H30Cl3N3O4S — CID 58894304

About (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride

(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride (PubChem CID 58894304) has the molecular formula C30H30Cl3N3O4S and a molecular weight of 635.01 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

Molecular Properties

• Compound Name: (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride
• PubChem CID: 58894304
• Molecular Formula: C30H30Cl3N3O4S
• Molecular Weight: 635.01 g/mol
• Exact Mass: 633.10
• IUPAC Name: (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride
• SMILES: CCOc1cc(S(=O)(=O)N2CCCC2)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)Cl
• InChI: InChI=1S/C30H30Cl3N3O4S/c1-4-40-26-19-24(41(38,39)35-17-5-6-18-35)15-16-25(26)27-34-29(2,20-7-11-22(31)12-8-20)30(3,36(27)28(33)37)21-9-13-23(32)14-10-21/h7-16,19H,4-6,17-18H2,1-3H3/t29-,30+/m0/s1
• InChIKey: UBQNQELJFANHEV-XZWHSSHBSA-N
• XLogP: 7.43
• TPSA: 79.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.01
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The IUPAC name of (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride (CID 58894304) is (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

What is the SMILES notation for (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The canonical SMILES for (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride is CCOc1cc(S(=O)(=O)N2CCCC2)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)Cl.

What is the InChIKey of (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The InChIKey is UBQNQELJFANHEV-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H30Cl3N3O4S/c1-4-40-26-19-24(41(38,39)35-17-5-6-18-35)15-16-25(26)27-34-29(2,20-7-11-22(31)12-8-20)30(3,36(27)28(33)37)21-9-13-23(32)14-10-21/h7-16,19H,4-6,17-18H2,1-3H3/t29-,30+/m0/s1.

What are the key properties of (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride has a molecular weight of 635.01 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethylimidazole-1-carbonyl chloride is sourced from PubChem (CID 58894304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).