4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C23H18BrFN6O3S — CID 162394858

IUPAC4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrFN6O3S/c24-16-4-6-18(7-5-16)35(32,33)28-11-10-27-22-26-9-8-19(29-22)21-20(15-2-1-3-17(25)14-15)30-23-31(21)12-13-34-23/h1-9,12-14,28H,10-11H2,(H,26,27,29)
InChIKeyUESJVLRIAGXNLW-UHFFFAOYSA-N
MW557.41 g/mol
LogP4.34
Rot. Bonds8

About 4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 162394858) has the molecular formula C23H18BrFN6O3S and a molecular weight of 557.41 g/mol. Its IUPAC name is 4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID162394858
Molecular FormulaC23H18BrFN6O3S
Molecular Weight557.41 g/mol
Exact Mass556.03
IUPAC Name4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccc(Br)cc1
InChIInChI=1S/C23H18BrFN6O3S/c24-16-4-6-18(7-5-16)35(32,33)28-11-10-27-22-26-9-8-19(29-22)21-20(15-2-1-3-17(25)14-15)30-23-31(21)12-13-34-23/h1-9,12-14,28H,10-11H2,(H,26,27,29)
InChIKeyUESJVLRIAGXNLW-UHFFFAOYSA-N
XLogP4.34
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 162394858) is 4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is UESJVLRIAGXNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN6O3S/c24-16-4-6-18(7-5-16)35(32,33)28-11-10-27-22-26-9-8-19(29-22)21-20(15-2-1-3-17(25)14-15)30-23-31(21)12-13-34-23/h1-9,12-14,28H,10-11H2,(H,26,27,29).
What are the key properties of 4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 557.41 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 162394858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).