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

C20H16BrCl2N3O3S — CID 11249524

IUPAC5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-methylsulfonylimidazo[1,2-a]imidazol-6-one
SMILESCC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(S(C)(=O)=O)cn21
InChIInChI=1S/C20H16BrCl2N3O3S/c1-20(10-12-3-5-13(21)6-4-12)18(27)26(16-8-14(22)7-15(23)9-16)19-24-17(11-25(19)20)30(2,28)29/h3-9,11H,10H2,1-2H3
InChIKeyQZDQYAWTHQIABF-UHFFFAOYSA-N
MW529.24 g/mol
LogP4.99
Rot. Bonds4

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

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-methylsulfonylimidazo[1,2-a]imidazol-6-one (PubChem CID 11249524) 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-2-methylsulfonylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-methylsulfonylimidazo[1,2-a]imidazol-6-one
PubChem CID11249524
Molecular FormulaC20H16BrCl2N3O3S
Molecular Weight529.24 g/mol
Exact Mass526.95
IUPAC Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-methylsulfonylimidazo[1,2-a]imidazol-6-one
SMILESCC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(S(C)(=O)=O)cn21
InChIInChI=1S/C20H16BrCl2N3O3S/c1-20(10-12-3-5-13(21)6-4-12)18(27)26(16-8-14(22)7-15(23)9-16)19-24-17(11-25(19)20)30(2,28)29/h3-9,11H,10H2,1-2H3
InChIKeyQZDQYAWTHQIABF-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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-methylsulfonylimidazo[1,2-a]imidazol-6-one?
The IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-methylsulfonylimidazo[1,2-a]imidazol-6-one (CID 11249524) is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-methylsulfonylimidazo[1,2-a]imidazol-6-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-methylsulfonylimidazo[1,2-a]imidazol-6-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-methylsulfonylimidazo[1,2-a]imidazol-6-one is CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(S(C)(=O)=O)cn21.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-methylsulfonylimidazo[1,2-a]imidazol-6-one?
The InChIKey is QZDQYAWTHQIABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2N3O3S/c1-20(10-12-3-5-13(21)6-4-12)18(27)26(16-8-14(22)7-15(23)9-16)19-24-17(11-25(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-2-methylsulfonylimidazo[1,2-a]imidazol-6-one?
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-2-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-2-methylsulfonylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 11249524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).