2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride

C31H33Cl4N3O4S — CID 86720043

About 2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride

2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride (PubChem CID 86720043) has the molecular formula C31H33Cl4N3O4S and a molecular weight of 685.50 g/mol. Its IUPAC name is 2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

Molecular Properties

• Compound Name: 2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
• PubChem CID: 86720043
• Molecular Formula: C31H33Cl4N3O4S
• Molecular Weight: 685.50 g/mol
• Exact Mass: 683.09
• IUPAC Name: 2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
• SMILES: CC(C)Oc1cc(Cl)c(S(=O)(=O)NC(C)(C)C)cc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)Cl
• InChI: InChI=1S/C31H33Cl4N3O4S/c1-18(2)42-25-17-24(34)26(43(40,41)37-29(3,4)5)16-23(25)27-36-30(6,19-8-12-21(32)13-9-19)31(7,38(27)28(35)39)20-10-14-22(33)15-11-20/h8-18,37H,1-7H3
• InChIKey: CJHXYVHOYLJQRC-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.50
LogP ≤ 5	8.76
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 2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The IUPAC name of 2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride (CID 86720043) is 2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

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

The canonical SMILES for 2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride is CC(C)Oc1cc(Cl)c(S(=O)(=O)NC(C)(C)C)cc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)Cl.

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

The InChIKey is CJHXYVHOYLJQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl4N3O4S/c1-18(2)42-25-17-24(34)26(43(40,41)37-29(3,4)5)16-23(25)27-36-30(6,19-8-12-21(32)13-9-19)31(7,38(27)28(35)39)20-10-14-22(33)15-11-20/h8-18,37H,1-7H3.

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

2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride has a molecular weight of 685.50 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(tert-butylsulfamoyl)-4-chloro-2-propan-2-yloxyphenyl]-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride is sourced from PubChem (CID 86720043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).