[1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate

C26H25BrCl2N4O5S — CID 18337802

About [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate

[1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate (PubChem CID 18337802) has the molecular formula C26H25BrCl2N4O5S and a molecular weight of 656.39 g/mol. Its IUPAC name is [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate.

Molecular Properties

• Compound Name: [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate
• PubChem CID: 18337802
• Molecular Formula: C26H25BrCl2N4O5S
• Molecular Weight: 656.39 g/mol
• Exact Mass: 654.01
• IUPAC Name: [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate
• SMILES: CC(=O)OC1CCN(S(=O)(=O)c2cnc3n2C(C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
• InChI: InChI=1S/C26H25BrCl2N4O5S/c1-16(34)38-22-7-9-31(10-8-22)39(36,37)23-15-30-25-32(21-12-19(28)11-20(29)13-21)24(35)26(2,33(23)25)14-17-3-5-18(27)6-4-17/h3-6,11-13,15,22H,7-10,14H2,1-2H3
• InChIKey: IVAYLOFUYHHWHO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 101.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.39
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate?

The IUPAC name of [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate (CID 18337802) is [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate.

What is the SMILES notation for [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate?

The canonical SMILES for [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate is CC(=O)OC1CCN(S(=O)(=O)c2cnc3n2C(C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1.

What is the InChIKey of [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate?

The InChIKey is IVAYLOFUYHHWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrCl2N4O5S/c1-16(34)38-22-7-9-31(10-8-22)39(36,37)23-15-30-25-32(21-12-19(28)11-20(29)13-21)24(35)26(2,33(23)25)14-17-3-5-18(27)6-4-17/h3-6,11-13,15,22H,7-10,14H2,1-2H3.

What are the key properties of [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate?

[1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate has a molecular weight of 656.39 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidin-4-yl] acetate is sourced from PubChem (CID 18337802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).