(3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate

C15H18FN3O5S — CID 174328051

IUPAC(3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate
SMILESCC(C)c1nc(COC(N)=O)n(C)c1S(=O)(=O)Oc1cccc(F)c1
InChIInChI=1S/C15H18FN3O5S/c1-9(2)13-14(19(3)12(18-13)8-23-15(17)20)25(21,22)24-11-6-4-5-10(16)7-11/h4-7,9H,8H2,1-3H3,(H2,17,20)
InChIKeyNLCAORQXUSDSKQ-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.05
Rot. Bonds6

About (3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate

(3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate (PubChem CID 174328051) has the molecular formula C15H18FN3O5S and a molecular weight of 371.39 g/mol. Its IUPAC name is (3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate
PubChem CID174328051
Molecular FormulaC15H18FN3O5S
Molecular Weight371.39 g/mol
Exact Mass371.10
IUPAC Name(3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate
SMILESCC(C)c1nc(COC(N)=O)n(C)c1S(=O)(=O)Oc1cccc(F)c1
InChIInChI=1S/C15H18FN3O5S/c1-9(2)13-14(19(3)12(18-13)8-23-15(17)20)25(21,22)24-11-6-4-5-10(16)7-11/h4-7,9H,8H2,1-3H3,(H2,17,20)
InChIKeyNLCAORQXUSDSKQ-UHFFFAOYSA-N
XLogP2.05
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.05
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 (3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate?
The IUPAC name of (3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate (CID 174328051) is (3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate.
What is the SMILES notation for (3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate?
The canonical SMILES for (3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate is CC(C)c1nc(COC(N)=O)n(C)c1S(=O)(=O)Oc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate?
The InChIKey is NLCAORQXUSDSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O5S/c1-9(2)13-14(19(3)12(18-13)8-23-15(17)20)25(21,22)24-11-6-4-5-10(16)7-11/h4-7,9H,8H2,1-3H3,(H2,17,20).
What are the key properties of (3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate?
(3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate has a molecular weight of 371.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 2-(carbamoyloxymethyl)-3-methyl-5-propan-2-ylimidazole-4-sulfonate is sourced from PubChem (CID 174328051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).