4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C19H15FN6O3S — CID 68871393

IUPAC4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3cccc(-c4cnco4)c3)n2)cc1
InChIInChI=1S/C19H15FN6O3S/c20-16-9-23-19(25-13-4-6-15(7-5-13)30(21,27)28)26-18(16)24-14-3-1-2-12(8-14)17-10-22-11-29-17/h1-11H,(H2,21,27,28)(H2,23,24,25,26)
InChIKeySOUZXVCRQDNNPA-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.41
Rot. Bonds6

About 4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68871393) has the molecular formula C19H15FN6O3S and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68871393
Molecular FormulaC19H15FN6O3S
Molecular Weight426.43 g/mol
Exact Mass426.09
IUPAC Name4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3cccc(-c4cnco4)c3)n2)cc1
InChIInChI=1S/C19H15FN6O3S/c20-16-9-23-19(25-13-4-6-15(7-5-13)30(21,27)28)26-18(16)24-14-3-1-2-12(8-14)17-10-22-11-29-17/h1-11H,(H2,21,27,28)(H2,23,24,25,26)
InChIKeySOUZXVCRQDNNPA-UHFFFAOYSA-N
XLogP3.41
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 68871393) is 4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3cccc(-c4cnco4)c3)n2)cc1.
What is the InChIKey of 4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is SOUZXVCRQDNNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O3S/c20-16-9-23-19(25-13-4-6-15(7-5-13)30(21,27)28)26-18(16)24-14-3-1-2-12(8-14)17-10-22-11-29-17/h1-11H,(H2,21,27,28)(H2,23,24,25,26).
What are the key properties of 4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 426.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68871393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).