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

C22H19ClN4O4S — CID 24986585

IUPAC[3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2cccc(-c3cnccc3Cl)c2)N=C1N
InChIInChI=1S/C22H19ClN4O4S/c1-27-20(28)22(26-21(27)24,16-7-4-8-17(12-16)31-32(2,29)30)15-6-3-5-14(11-15)18-13-25-10-9-19(18)23/h3-13H,1-2H3,(H2,24,26)
InChIKeyDURNQZBPWALWQU-UHFFFAOYSA-N
MW470.94 g/mol
LogP2.77
Rot. Bonds5

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

[3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24986585) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24986585
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Name[3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2cccc(-c3cnccc3Cl)c2)N=C1N
InChIInChI=1S/C22H19ClN4O4S/c1-27-20(28)22(26-21(27)24,16-7-4-8-17(12-16)31-32(2,29)30)15-6-3-5-14(11-15)18-13-25-10-9-19(18)23/h3-13H,1-2H3,(H2,24,26)
InChIKeyDURNQZBPWALWQU-UHFFFAOYSA-N
XLogP2.77
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 52.77
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-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24986585) is [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2cccc(-c3cnccc3Cl)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is DURNQZBPWALWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c1-27-20(28)22(26-21(27)24,16-7-4-8-17(12-16)31-32(2,29)30)15-6-3-5-14(11-15)18-13-25-10-9-19(18)23/h3-13H,1-2H3,(H2,24,26).
What are the key properties of [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 470.94 g/mol, XLogP of 2.77, 5 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-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24986585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).