guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate

C13H16FN5O4S — CID 87728562

IUPACguanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCc1[nH]c(-c2cccc(F)c2)nc1C(=O)OS(C)(=O)=O.[H]N=C(N)N
InChIInChI=1S/C12H11FN2O4S.CH5N3/c1-7-10(12(16)19-20(2,17)18)15-11(14-7)8-4-3-5-9(13)6-8;2-1(3)4/h3-6H,1-2H3,(H,14,15);(H5,2,3,4)
InChIKeySCGXRLWGJQCDRY-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.48
Rot. Bonds3

About guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate

guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 87728562) has the molecular formula C13H16FN5O4S and a molecular weight of 357.37 g/mol. Its IUPAC name is guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameguanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID87728562
Molecular FormulaC13H16FN5O4S
Molecular Weight357.37 g/mol
Exact Mass357.09
IUPAC Nameguanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCc1[nH]c(-c2cccc(F)c2)nc1C(=O)OS(C)(=O)=O.[H]N=C(N)N
InChIInChI=1S/C12H11FN2O4S.CH5N3/c1-7-10(12(16)19-20(2,17)18)15-11(14-7)8-4-3-5-9(13)6-8;2-1(3)4/h3-6H,1-2H3,(H,14,15);(H5,2,3,4)
InChIKeySCGXRLWGJQCDRY-UHFFFAOYSA-N
XLogP0.48
TPSA165.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate (CID 87728562) is guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate is Cc1[nH]c(-c2cccc(F)c2)nc1C(=O)OS(C)(=O)=O.[H]N=C(N)N.
What is the InChIKey of guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is SCGXRLWGJQCDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S.CH5N3/c1-7-10(12(16)19-20(2,17)18)15-11(14-7)8-4-3-5-9(13)6-8;2-1(3)4/h3-6H,1-2H3,(H,14,15);(H5,2,3,4).
What are the key properties of guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 0.48, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 87728562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).