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

C30H29Cl4N3O5S — CID 90171941

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

(4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride (PubChem CID 90171941) has the molecular formula C30H29Cl4N3O5S and a molecular weight of 685.46 g/mol. Its IUPAC name is (4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

Molecular Properties

• Compound Name: (4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
• PubChem CID: 90171941
• Molecular Formula: C30H29Cl4N3O5S
• Molecular Weight: 685.46 g/mol
• Exact Mass: 683.06
• IUPAC Name: (4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
• SMILES: CCOc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)Cl
• InChI: InChI=1S/C30H29Cl4N3O5S/c1-4-42-25-18-24(33)26(43(39,40)36-13-15-41-16-14-36)17-23(25)27-35-29(2,19-5-9-21(31)10-6-19)30(3,37(27)28(34)38)20-7-11-22(32)12-8-20/h5-12,17-18H,4,13-16H2,1-3H3/t29-,30+/m0/s1
• InChIKey: NZFQJFPZHDIWFY-XZWHSSHBSA-N
• XLogP: 7.32
• TPSA: 88.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.46
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride?

The IUPAC name of (4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride (CID 90171941) is (4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride.

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

The canonical SMILES for (4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride is CCOc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)Cl.

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

The InChIKey is NZFQJFPZHDIWFY-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H29Cl4N3O5S/c1-4-42-25-18-24(33)26(43(39,40)36-13-15-41-16-14-36)17-23(25)27-35-29(2,19-5-9-21(31)10-6-19)30(3,37(27)28(34)38)20-7-11-22(32)12-8-20/h5-12,17-18H,4,13-16H2,1-3H3/t29-,30+/m0/s1.

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

(4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride has a molecular weight of 685.46 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-2-(4-chloro-2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride is sourced from PubChem (CID 90171941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).