(4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride

C30H31Cl4N3O4S — CID 58894215

About (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride

(4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride (PubChem CID 58894215) has the molecular formula C30H31Cl4N3O4S and a molecular weight of 671.47 g/mol. Its IUPAC name is (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

Molecular Properties

• Compound Name: (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
• PubChem CID: 58894215
• Molecular Formula: C30H31Cl4N3O4S
• Molecular Weight: 671.47 g/mol
• Exact Mass: 669.08
• IUPAC Name: (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
• SMILES: CCOc1cc(Cl)c(S(=O)(=O)NC(C)(C)C)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)Cl
• InChI: InChI=1S/C30H31Cl4N3O4S/c1-7-41-24-17-23(33)25(42(39,40)36-28(2,3)4)16-22(24)26-35-29(5,18-8-12-20(31)13-9-18)30(6,37(26)27(34)38)19-10-14-21(32)15-11-19/h8-17,36H,7H2,1-6H3/t29-,30+/m0/s1
• InChIKey: HCBIQBIMONINKR-XZWHSSHBSA-N
• XLogP: 8.37
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.47
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
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)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The IUPAC name of (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride (CID 58894215) is (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

What is the SMILES notation for (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The canonical SMILES for (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride is CCOc1cc(Cl)c(S(=O)(=O)NC(C)(C)C)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)Cl.

What is the InChIKey of (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The InChIKey is HCBIQBIMONINKR-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H31Cl4N3O4S/c1-7-41-24-17-23(33)25(42(39,40)36-28(2,3)4)16-22(24)26-35-29(5,18-8-12-20(31)13-9-18)30(6,37(26)27(34)38)19-10-14-21(32)15-11-19/h8-17,36H,7H2,1-6H3/t29-,30+/m0/s1.

What are the key properties of (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

(4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride has a molecular weight of 671.47 g/mol, XLogP of 8.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-2-[5-(tert-butylsulfamoyl)-4-chloro-2-ethoxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride is sourced from PubChem (CID 58894215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).