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

C24H23N3O5S — CID 16750224

IUPAC[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCOc1cccc(-c2cccc(C3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C24H23N3O5S/c1-27-22(28)24(26-23(27)25,18-10-12-20(13-11-18)32-33(3,29)30)19-8-4-6-16(14-19)17-7-5-9-21(15-17)31-2/h4-15H,1-3H3,(H2,25,26)
InChIKeyUTAXJUCFVBAZDC-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.73
Rot. Bonds6

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

[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 16750224) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID16750224
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCOc1cccc(-c2cccc(C3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C24H23N3O5S/c1-27-22(28)24(26-23(27)25,18-10-12-20(13-11-18)32-33(3,29)30)19-8-4-6-16(14-19)17-7-5-9-21(15-17)31-2/h4-15H,1-3H3,(H2,25,26)
InChIKeyUTAXJUCFVBAZDC-UHFFFAOYSA-N
XLogP2.73
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 16750224) is [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is COc1cccc(-c2cccc(C3(c4ccc(OS(C)(=O)=O)cc4)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is UTAXJUCFVBAZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-27-22(28)24(26-23(27)25,18-10-12-20(13-11-18)32-33(3,29)30)19-8-4-6-16(14-19)17-7-5-9-21(15-17)31-2/h4-15H,1-3H3,(H2,25,26).
What are the key properties of [4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 465.53 g/mol, XLogP of 2.73, 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-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 16750224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).