4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C21H17F2N5O3S — CID 90277443

IUPAC4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(Nc3cc(-c4ccc(F)cc4F)ncn3)cc2)c1C
InChIInChI=1S/C21H17F2N5O3S/c1-12-13(2)27-31-21(12)28-32(29,30)16-6-4-15(5-7-16)26-20-10-19(24-11-25-20)17-8-3-14(22)9-18(17)23/h3-11,28H,1-2H3,(H,24,25,26)
InChIKeyFNZYBLPYLYWRBS-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.57
Rot. Bonds6

About 4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 90277443) has the molecular formula C21H17F2N5O3S and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID90277443
Molecular FormulaC21H17F2N5O3S
Molecular Weight457.46 g/mol
Exact Mass457.10
IUPAC Name4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(Nc3cc(-c4ccc(F)cc4F)ncn3)cc2)c1C
InChIInChI=1S/C21H17F2N5O3S/c1-12-13(2)27-31-21(12)28-32(29,30)16-6-4-15(5-7-16)26-20-10-19(24-11-25-20)17-8-3-14(22)9-18(17)23/h3-11,28H,1-2H3,(H,24,25,26)
InChIKeyFNZYBLPYLYWRBS-UHFFFAOYSA-N
XLogP4.57
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 90277443) is 4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(Nc3cc(-c4ccc(F)cc4F)ncn3)cc2)c1C.
What is the InChIKey of 4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is FNZYBLPYLYWRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3S/c1-12-13(2)27-31-21(12)28-32(29,30)16-6-4-15(5-7-16)26-20-10-19(24-11-25-20)17-8-3-14(22)9-18(17)23/h3-11,28H,1-2H3,(H,24,25,26).
What are the key properties of 4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 457.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,4-difluorophenyl)pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 90277443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).