5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one

C24H23BrCl2N4O4S — CID 11410955

About 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one (PubChem CID 11410955) has the molecular formula C24H23BrCl2N4O4S and a molecular weight of 614.35 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

• Compound Name: 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
• PubChem CID: 11410955
• Molecular Formula: C24H23BrCl2N4O4S
• Molecular Weight: 614.35 g/mol
• Exact Mass: 612.00
• IUPAC Name: 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
• SMILES: CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21
• InChI: InChI=1S/C24H23BrCl2N4O4S/c1-24(13-15-2-4-16(25)5-3-15)22(33)30(19-11-17(26)10-18(27)12-19)23-28-14-21(31(23)24)36(34,35)29-8-6-20(32)7-9-29/h2-5,10-12,14,20,32H,6-9,13H2,1H3
• InChIKey: AVUBMOWMBYBZOK-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.35
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?

The IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one (CID 11410955) is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one.

What is the SMILES notation for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?

The canonical SMILES for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one is CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21.

What is the InChIKey of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?

The InChIKey is AVUBMOWMBYBZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl2N4O4S/c1-24(13-15-2-4-16(25)5-3-15)22(33)30(19-11-17(26)10-18(27)12-19)23-28-14-21(31(23)24)36(34,35)29-8-6-20(32)7-9-29/h2-5,10-12,14,20,32H,6-9,13H2,1H3.

What are the key properties of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one?

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one has a molecular weight of 614.35 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 11410955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).