5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one

C20H16BrCl2N3O3S — CID 18338040

IUPAC5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one
SMILESCC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21
InChIInChI=1S/C20H16BrCl2N3O3S/c1-20(10-12-3-5-13(21)6-4-12)18(27)25(16-8-14(22)7-15(23)9-16)19-24-11-17(26(19)20)30(2,28)29/h3-9,11H,10H2,1-2H3
InChIKeyUODMRUIEPLWYGA-UHFFFAOYSA-N
MW529.24 g/mol
LogP4.99
Rot. Bonds4

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

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one (PubChem CID 18338040) has the molecular formula C20H16BrCl2N3O3S and a molecular weight of 529.24 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one
PubChem CID18338040
Molecular FormulaC20H16BrCl2N3O3S
Molecular Weight529.24 g/mol
Exact Mass526.95
IUPAC Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one
SMILESCC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21
InChIInChI=1S/C20H16BrCl2N3O3S/c1-20(10-12-3-5-13(21)6-4-12)18(27)25(16-8-14(22)7-15(23)9-16)19-24-11-17(26(19)20)30(2,28)29/h3-9,11H,10H2,1-2H3
InChIKeyUODMRUIEPLWYGA-UHFFFAOYSA-N
XLogP4.99
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.24
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-3-methyl-5-(piperazine-1-sulfonyl)-1H-imidazo[1,2-a]imidazol-2-one
CID 9851637
(R)-3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-5-methanesulfonyl-3-methyl-1H-imidazo[1,2-a]imidazol-2-one
CID 9893174
(R)-3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-3-methyl-1H-imidazo[1,2-a]imidazol-2-one
CID 9911635
(R)-3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-5-(4-hydroxy-piperidine-1-sulfonyl)-3-methyl-1H-imidazo[1,2-a]imidazol-2-one
CID 10054528
5-(4-Bromo-benzyl)-7-(3,5-dichloro-phenyl)-5-methyl-6-oxo-6,7-dihydro-5H-imidazo[1,2-a]imidazole-2-carbonitrile
CID 11225297
3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-6-methanesulfonyl-3-methyl-1H-imidazo[1,2-a]imidazol-2-one
CID 11249524
3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-3,5-dimethyl-1H-imidazo[1,2-a]imidazol-2-one
CID 11351766
3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-3-methyl-1H-imidazo[1,2-a]imidazol-2-one
CID 11430863
6-Bromo-3-(4-bromo-benzyl)-1-(3,5-dichloro-phenyl)-3-methyl-1H-imidazo[1,2-a]imidazol-2-one
CID 11752897
3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-5-iodo-3-methyl-1H-imidazo[1,2-a]imidazol-2-one
CID 11786512
5-Bromo-3-(4-bromo-benzyl)-1-(3,5-dichloro-phenyl)-3-methyl-1H-imidazo[1,2-a]imidazol-2-one
CID 18337869
(R)-3-(4-Bromo-benzyl)-1-(3,5-dichloro-phenyl)-3-methyl-5-(morpholine-4-sulfonyl)-1H-imidazo[1,2-a]imidazol-2-one
CID 24739148

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one?
The IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one (CID 18338040) is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one is CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one?
The InChIKey is UODMRUIEPLWYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2N3O3S/c1-20(10-12-3-5-13(21)6-4-12)18(27)25(16-8-14(22)7-15(23)9-16)19-24-11-17(26(19)20)30(2,28)29/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one?
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one has a molecular weight of 529.24 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 18338040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).