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

C24H22BrCl2N5O4S — CID 18337912

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

4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde (PubChem CID 18337912) has the molecular formula C24H22BrCl2N5O4S and a molecular weight of 627.35 g/mol. Its IUPAC name is 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde
• PubChem CID: 18337912
• Molecular Formula: C24H22BrCl2N5O4S
• Molecular Weight: 627.35 g/mol
• Exact Mass: 625.00
• IUPAC Name: 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde
• SMILES: CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C=O)CC3)n21
• InChI: InChI=1S/C24H22BrCl2N5O4S/c1-24(13-16-2-4-17(25)5-3-16)22(34)31(20-11-18(26)10-19(27)12-20)23-28-14-21(32(23)24)37(35,36)30-8-6-29(15-33)7-9-30/h2-5,10-12,14-15H,6-9,13H2,1H3
• InChIKey: UZGQJWBYXBEKFL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 95.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.35
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde (CID 18337912) is 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde.

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

The canonical SMILES for 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde is CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C=O)CC3)n21.

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

The InChIKey is UZGQJWBYXBEKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrCl2N5O4S/c1-24(13-16-2-4-17(25)5-3-16)22(34)31(20-11-18(26)10-19(27)12-20)23-28-14-21(32(23)24)37(35,36)30-8-6-29(15-33)7-9-30/h2-5,10-12,14-15H,6-9,13H2,1H3.

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

4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde has a molecular weight of 627.35 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 18337912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).