[4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate

C24H22ClN3O5S — CID 91452921

IUPAC[4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCOc1ccccc1-c1cc(Cl)cc(C2(c3ccc(OS(C)(=O)=O)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C24H22ClN3O5S/c1-28-22(29)24(27-23(28)26,16-8-10-19(11-9-16)33-34(3,30)31)17-12-15(13-18(25)14-17)20-6-4-5-7-21(20)32-2/h4-14H,1-3H3,(H2,26,27)
InChIKeyXXVXIQOZLXEZTK-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.38
Rot. Bonds6

About [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate

[4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 91452921) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID91452921
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name[4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCOc1ccccc1-c1cc(Cl)cc(C2(c3ccc(OS(C)(=O)=O)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C24H22ClN3O5S/c1-28-22(29)24(27-23(28)26,16-8-10-19(11-9-16)33-34(3,30)31)17-12-15(13-18(25)14-17)20-6-4-5-7-21(20)32-2/h4-14H,1-3H3,(H2,26,27)
InChIKeyXXVXIQOZLXEZTK-UHFFFAOYSA-N
XLogP3.38
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 91452921) is [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is COc1ccccc1-c1cc(Cl)cc(C2(c3ccc(OS(C)(=O)=O)cc3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is XXVXIQOZLXEZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-28-22(29)24(27-23(28)26,16-8-10-19(11-9-16)33-34(3,30)31)17-12-15(13-18(25)14-17)20-6-4-5-7-21(20)32-2/h4-14H,1-3H3,(H2,26,27).
What are the key properties of [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 499.98 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 91452921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).