(3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate

C16H19F2N3O5S — CID 174338130

IUPAC(3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate
SMILESCCn1c(COC(N)=O)nc(C(C)C)c1S(=O)(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2N3O5S/c1-4-21-13(8-25-16(19)22)20-14(9(2)3)15(21)27(23,24)26-12-6-10(17)5-11(18)7-12/h5-7,9H,4,8H2,1-3H3,(H2,19,22)
InChIKeyJRQYEVIWPQDBTG-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.67
Rot. Bonds7

About (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate

(3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate (PubChem CID 174338130) has the molecular formula C16H19F2N3O5S and a molecular weight of 403.41 g/mol. Its IUPAC name is (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate
PubChem CID174338130
Molecular FormulaC16H19F2N3O5S
Molecular Weight403.41 g/mol
Exact Mass403.10
IUPAC Name(3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate
SMILESCCn1c(COC(N)=O)nc(C(C)C)c1S(=O)(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2N3O5S/c1-4-21-13(8-25-16(19)22)20-14(9(2)3)15(21)27(23,24)26-12-6-10(17)5-11(18)7-12/h5-7,9H,4,8H2,1-3H3,(H2,19,22)
InChIKeyJRQYEVIWPQDBTG-UHFFFAOYSA-N
XLogP2.67
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate?
The IUPAC name of (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate (CID 174338130) is (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate.
What is the SMILES notation for (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate?
The canonical SMILES for (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate is CCn1c(COC(N)=O)nc(C(C)C)c1S(=O)(=O)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate?
The InChIKey is JRQYEVIWPQDBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O5S/c1-4-21-13(8-25-16(19)22)20-14(9(2)3)15(21)27(23,24)26-12-6-10(17)5-11(18)7-12/h5-7,9H,4,8H2,1-3H3,(H2,19,22).
What are the key properties of (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate?
(3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate has a molecular weight of 403.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate is sourced from PubChem (CID 174338130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).