1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid

C19H18FN3O3S — CID 175251343

IUPAC1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid
SMILESCc1ccc(N2C(c3ccc(F)cc3)=CN(CCC#N)C2S(=O)(=O)O)cc1
InChIInChI=1S/C19H18FN3O3S/c1-14-3-9-17(10-4-14)23-18(15-5-7-16(20)8-6-15)13-22(12-2-11-21)19(23)27(24,25)26/h3-10,13,19H,2,12H2,1H3,(H,24,25,26)
InChIKeyWSBARHKQHKSESM-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.34
Rot. Bonds5

About 1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid

1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid (PubChem CID 175251343) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid
PubChem CID175251343
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid
SMILESCc1ccc(N2C(c3ccc(F)cc3)=CN(CCC#N)C2S(=O)(=O)O)cc1
InChIInChI=1S/C19H18FN3O3S/c1-14-3-9-17(10-4-14)23-18(15-5-7-16(20)8-6-15)13-22(12-2-11-21)19(23)27(24,25)26/h3-10,13,19H,2,12H2,1H3,(H,24,25,26)
InChIKeyWSBARHKQHKSESM-UHFFFAOYSA-N
XLogP3.34
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid?
The IUPAC name of 1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid (CID 175251343) is 1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid.
What is the SMILES notation for 1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid?
The canonical SMILES for 1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid is Cc1ccc(N2C(c3ccc(F)cc3)=CN(CCC#N)C2S(=O)(=O)O)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid?
The InChIKey is WSBARHKQHKSESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-14-3-9-17(10-4-14)23-18(15-5-7-16(20)8-6-15)13-22(12-2-11-21)19(23)27(24,25)26/h3-10,13,19H,2,12H2,1H3,(H,24,25,26).
What are the key properties of 1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid?
1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid has a molecular weight of 387.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-imidazole-2-sulfonic acid is sourced from PubChem (CID 175251343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).