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

C24H24ClN3O5S — CID 16750265

IUPAC[3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride
SMILESCOc1cccc(-c2cccc(C3(c4cccc(OS(C)(=O)=O)c4)N=C(N)N(C)C3=O)c2)c1.Cl
InChIInChI=1S/C24H23N3O5S.ClH/c1-27-22(28)24(26-23(27)25,19-10-6-12-21(15-19)32-33(3,29)30)18-9-4-7-16(13-18)17-8-5-11-20(14-17)31-2;/h4-15H,1-3H3,(H2,25,26);1H
InChIKeyCPELTWAIXIPZAJ-UHFFFAOYSA-N
MW501.99 g/mol
LogP3.15
Rot. Bonds6

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

[3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride (PubChem CID 16750265) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride
PubChem CID16750265
Molecular FormulaC24H24ClN3O5S
Molecular Weight501.99 g/mol
Exact Mass501.11
IUPAC Name[3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride
SMILESCOc1cccc(-c2cccc(C3(c4cccc(OS(C)(=O)=O)c4)N=C(N)N(C)C3=O)c2)c1.Cl
InChIInChI=1S/C24H23N3O5S.ClH/c1-27-22(28)24(26-23(27)25,19-10-6-12-21(15-19)32-33(3,29)30)18-9-4-7-16(13-18)17-8-5-11-20(14-17)31-2;/h4-15H,1-3H3,(H2,25,26);1H
InChIKeyCPELTWAIXIPZAJ-UHFFFAOYSA-N
XLogP3.15
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.15
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 [3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The IUPAC name of [3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride (CID 16750265) is [3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride is COc1cccc(-c2cccc(C3(c4cccc(OS(C)(=O)=O)c4)N=C(N)N(C)C3=O)c2)c1.Cl.
What is the InChIKey of [3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The InChIKey is CPELTWAIXIPZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S.ClH/c1-27-22(28)24(26-23(27)25,19-10-6-12-21(15-19)32-33(3,29)30)18-9-4-7-16(13-18)17-8-5-11-20(14-17)31-2;/h4-15H,1-3H3,(H2,25,26);1H.
What are the key properties of [3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
[3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride has a molecular weight of 501.99 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 16750265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).