[4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid

C22H19ClN4O4S — CID 87747622

IUPAC[4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid
SMILESCN1C(=O)C(c2ccc(CS(=O)(=O)O)cc2)(c2cccc(-c3ccnc(Cl)c3)c2)N=C1N
InChIInChI=1S/C22H19ClN4O4S/c1-27-20(28)22(26-21(27)24,17-7-5-14(6-8-17)13-32(29,30)31)18-4-2-3-15(11-18)16-9-10-25-19(23)12-16/h2-12H,13H2,1H3,(H2,24,26)(H,29,30,31)
InChIKeyNOTIPGXUABEIGZ-UHFFFAOYSA-N
MW470.94 g/mol
LogP2.82
Rot. Bonds5

About [4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid

[4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid (PubChem CID 87747622) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid
PubChem CID87747622
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Name[4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid
SMILESCN1C(=O)C(c2ccc(CS(=O)(=O)O)cc2)(c2cccc(-c3ccnc(Cl)c3)c2)N=C1N
InChIInChI=1S/C22H19ClN4O4S/c1-27-20(28)22(26-21(27)24,17-7-5-14(6-8-17)13-32(29,30)31)18-4-2-3-15(11-18)16-9-10-25-19(23)12-16/h2-12H,13H2,1H3,(H2,24,26)(H,29,30,31)
InChIKeyNOTIPGXUABEIGZ-UHFFFAOYSA-N
XLogP2.82
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
The IUPAC name of [4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid (CID 87747622) is [4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid.
What is the SMILES notation for [4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
The canonical SMILES for [4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid is CN1C(=O)C(c2ccc(CS(=O)(=O)O)cc2)(c2cccc(-c3ccnc(Cl)c3)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
The InChIKey is NOTIPGXUABEIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c1-27-20(28)22(26-21(27)24,17-7-5-14(6-8-17)13-32(29,30)31)18-4-2-3-15(11-18)16-9-10-25-19(23)12-16/h2-12H,13H2,1H3,(H2,24,26)(H,29,30,31).
What are the key properties of [4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid?
[4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid has a molecular weight of 470.94 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(2-chloro-4-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]methanesulfonic acid is sourced from PubChem (CID 87747622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).