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

C22H20Cl2N4O4S — CID 24986584

IUPAC[3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride
SMILESCN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2cccc(-c3cnccc3Cl)c2)N=C1N.Cl
InChIInChI=1S/C22H19ClN4O4S.ClH/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);1H
InChIKeyILIQBXSRLWKHTB-UHFFFAOYSA-N
MW507.40 g/mol
LogP3.19
Rot. Bonds5

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

[3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride (PubChem CID 24986584) has the molecular formula C22H20Cl2N4O4S and a molecular weight of 507.40 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride
PubChem CID24986584
Molecular FormulaC22H20Cl2N4O4S
Molecular Weight507.40 g/mol
Exact Mass506.06
IUPAC Name[3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride
SMILESCN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2cccc(-c3cnccc3Cl)c2)N=C1N.Cl
InChIInChI=1S/C22H19ClN4O4S.ClH/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);1H
InChIKeyILIQBXSRLWKHTB-UHFFFAOYSA-N
XLogP3.19
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 53.19
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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Related Compounds

CID 76313967
CID 76313967
CID 76317503
CID 76317503
CID 24899869
CID 24899869
CID 24986217
CID 24986217
CID 24986222
CID 24986222
CID 24986224
CID 24986224
CID 24986226
CID 24986226
CID 24986228
CID 24986228
CID 24986230
CID 24986230
CID 24986572
CID 24986572
CID 24986583
CID 24986583
CID 24986934
CID 24986934

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;hydrochloride?
The IUPAC name of [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride (CID 24986584) is [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride is CN1C(=O)C(c2cccc(OS(C)(=O)=O)c2)(c2cccc(-c3cnccc3Cl)c2)N=C1N.Cl.
What is the InChIKey of [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
The InChIKey is ILIQBXSRLWKHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S.ClH/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);1H.
What are the key properties of [3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride?
[3-[2-amino-4-[3-(4-chloro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate;hydrochloride has a molecular weight of 507.40 g/mol, XLogP of 3.19, 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;hydrochloride is sourced from PubChem (CID 24986584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).