N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide

C26H35ClN4O5S — CID 68883226

About N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide

N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide (PubChem CID 68883226) has the molecular formula C26H35ClN4O5S and a molecular weight of 551.11 g/mol. Its IUPAC name is N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide
• PubChem CID: 68883226
• Molecular Formula: C26H35ClN4O5S
• Molecular Weight: 551.11 g/mol
• Exact Mass: 550.20
• IUPAC Name: N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)(=O)CNCCOCC(=O)N(C)Cc2ccc(C3=NCCN3C)cc2Cl)c(C)c1
• InChI: InChI=1S/C26H35ClN4O5S/c1-18-12-22(35-5)13-19(2)25(18)37(33,34)17-28-9-11-36-16-24(32)31(4)15-21-7-6-20(14-23(21)27)26-29-8-10-30(26)3/h6-7,12-14,28H,8-11,15-17H2,1-5H3
• InChIKey: IKQOHOALISKTSB-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.11
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide?

The IUPAC name of N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide (CID 68883226) is N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide.

What is the SMILES notation for N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide?

The canonical SMILES for N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide is COc1cc(C)c(S(=O)(=O)CNCCOCC(=O)N(C)Cc2ccc(C3=NCCN3C)cc2Cl)c(C)c1.

What is the InChIKey of N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide?

The InChIKey is IKQOHOALISKTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O5S/c1-18-12-22(35-5)13-19(2)25(18)37(33,34)17-28-9-11-36-16-24(32)31(4)15-21-7-6-20(14-23(21)27)26-29-8-10-30(26)3/h6-7,12-14,28H,8-11,15-17H2,1-5H3.

What are the key properties of N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide?

N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide has a molecular weight of 551.11 g/mol, XLogP of 2.65, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 68883226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).