[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate

C22H20N4O4S — CID 87682940

IUPAC[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)[C@](c2ccc(OS(C)(=O)=O)cc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C22H20N4O4S/c1-26-20(27)22(25-21(26)23,17-8-10-19(11-9-17)30-31(2,28)29)18-7-3-5-15(13-18)16-6-4-12-24-14-16/h3-14H,1-2H3,(H2,23,25)/t22-/m0/s1
InChIKeyMSPPVHDIOMSIMH-QFIPXVFZSA-N
MW436.49 g/mol
LogP2.12
Rot. Bonds5

About [4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate

[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate (PubChem CID 87682940) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is [4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
PubChem CID87682940
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)[C@](c2ccc(OS(C)(=O)=O)cc2)(c2cccc(-c3cccnc3)c2)N=C1N
InChIInChI=1S/C22H20N4O4S/c1-26-20(27)22(25-21(26)23,17-8-10-19(11-9-17)30-31(2,28)29)18-7-3-5-15(13-18)16-6-4-12-24-14-16/h3-14H,1-2H3,(H2,23,25)/t22-/m0/s1
InChIKeyMSPPVHDIOMSIMH-QFIPXVFZSA-N
XLogP2.12
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.12
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-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate (CID 87682940) is [4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)[C@](c2ccc(OS(C)(=O)=O)cc2)(c2cccc(-c3cccnc3)c2)N=C1N.
What is the InChIKey of [4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is MSPPVHDIOMSIMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-26-20(27)22(25-21(26)23,17-8-10-19(11-9-17)30-31(2,28)29)18-7-3-5-15(13-18)16-6-4-12-24-14-16/h3-14H,1-2H3,(H2,23,25)/t22-/m0/s1.
What are the key properties of [4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate?
[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 436.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 87682940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).