1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid

C20H24FN3O4S — CID 13370378

IUPAC1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid
SMILESCC(=O)CN1CCN=C1Nc1ccc(C)c(F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H16FN3O.C7H8O3S/c1-9-3-4-11(7-12(9)14)16-13-15-5-6-17(13)8-10(2)18;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7H,5-6,8H2,1-2H3,(H,15,16);2-5H,1H3,(H,8,9,10)
InChIKeyKVBXOXUZSAABRD-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.05
Rot. Bonds4

About 1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid

1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid (PubChem CID 13370378) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid
PubChem CID13370378
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Name1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid
SMILESCC(=O)CN1CCN=C1Nc1ccc(C)c(F)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H16FN3O.C7H8O3S/c1-9-3-4-11(7-12(9)14)16-13-15-5-6-17(13)8-10(2)18;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7H,5-6,8H2,1-2H3,(H,15,16);2-5H,1H3,(H,8,9,10)
InChIKeyKVBXOXUZSAABRD-UHFFFAOYSA-N
XLogP3.05
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of 1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid (CID 13370378) is 1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid is CC(=O)CN1CCN=C1Nc1ccc(C)c(F)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid?
The InChIKey is KVBXOXUZSAABRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O.C7H8O3S/c1-9-3-4-11(7-12(9)14)16-13-15-5-6-17(13)8-10(2)18;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7H,5-6,8H2,1-2H3,(H,15,16);2-5H,1H3,(H,8,9,10).
What are the key properties of 1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid?
1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid has a molecular weight of 421.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 13370378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).