(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one

C26H26BrCl2N5O4S — CID 59923670

About (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one

(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one (PubChem CID 59923670) has the molecular formula C26H26BrCl2N5O4S and a molecular weight of 655.40 g/mol. Its IUPAC name is (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

• Compound Name: (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
• PubChem CID: 59923670
• Molecular Formula: C26H26BrCl2N5O4S
• Molecular Weight: 655.40 g/mol
• Exact Mass: 653.03
• IUPAC Name: (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
• SMILES: CCC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
• InChI: InChI=1S/C26H26BrCl2N5O4S/c1-3-22(35)31-8-10-32(11-9-31)39(37,38)23-16-30-25-33(21-13-19(28)12-20(29)14-21)24(36)26(2,34(23)25)15-17-4-6-18(27)7-5-17/h4-7,12-14,16H,3,8-11,15H2,1-2H3/t26-/m1/s1
• InChIKey: WKAKCDOHKJXGQN-AREMUKBSSA-N
• XLogP: 4.83
• TPSA: 95.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.40
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one (CID 59923670) is (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one.

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

The canonical SMILES for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one is CCC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1.

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

The InChIKey is WKAKCDOHKJXGQN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26BrCl2N5O4S/c1-3-22(35)31-8-10-32(11-9-31)39(37,38)23-16-30-25-33(21-13-19(28)12-20(29)14-21)24(36)26(2,34(23)25)15-17-4-6-18(27)7-5-17/h4-7,12-14,16H,3,8-11,15H2,1-2H3/t26-/m1/s1.

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

(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one has a molecular weight of 655.40 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 59923670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).