(3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate

C22H24F2N4O5S — CID 174369472

IUPAC(3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate
SMILESCC(C)c1nc(CCOC(N)=O)n(Cc2cccc(N)c2)c1S(=O)(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C22H24F2N4O5S/c1-13(2)20-21(34(30,31)33-18-10-15(23)9-16(24)11-18)28(12-14-4-3-5-17(25)8-14)19(27-20)6-7-32-22(26)29/h3-5,8-11,13H,6-7,12,25H2,1-2H3,(H2,26,29)
InChIKeyNMSAQYFVLCUBBZ-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.32
Rot. Bonds9

About (3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate

(3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate (PubChem CID 174369472) has the molecular formula C22H24F2N4O5S and a molecular weight of 494.52 g/mol. Its IUPAC name is (3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate
PubChem CID174369472
Molecular FormulaC22H24F2N4O5S
Molecular Weight494.52 g/mol
Exact Mass494.14
IUPAC Name(3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate
SMILESCC(C)c1nc(CCOC(N)=O)n(Cc2cccc(N)c2)c1S(=O)(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C22H24F2N4O5S/c1-13(2)20-21(34(30,31)33-18-10-15(23)9-16(24)11-18)28(12-14-4-3-5-17(25)8-14)19(27-20)6-7-32-22(26)29/h3-5,8-11,13H,6-7,12,25H2,1-2H3,(H2,26,29)
InChIKeyNMSAQYFVLCUBBZ-UHFFFAOYSA-N
XLogP3.32
TPSA139.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate?
The IUPAC name of (3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate (CID 174369472) is (3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate.
What is the SMILES notation for (3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate?
The canonical SMILES for (3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate is CC(C)c1nc(CCOC(N)=O)n(Cc2cccc(N)c2)c1S(=O)(=O)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate?
The InChIKey is NMSAQYFVLCUBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O5S/c1-13(2)20-21(34(30,31)33-18-10-15(23)9-16(24)11-18)28(12-14-4-3-5-17(25)8-14)19(27-20)6-7-32-22(26)29/h3-5,8-11,13H,6-7,12,25H2,1-2H3,(H2,26,29).
What are the key properties of (3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate?
(3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate has a molecular weight of 494.52 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 3-[(3-aminophenyl)methyl]-2-(2-carbamoyloxyethyl)-5-propan-2-ylimidazole-4-sulfonate is sourced from PubChem (CID 174369472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).