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

C21H18FN5O3S — CID 118589785

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(Nc3cc(-c4ccccc4F)ncn3)cc2)c1C
InChIInChI=1S/C21H18FN5O3S/c1-13-14(2)26-30-21(13)27-31(28,29)16-9-7-15(8-10-16)25-20-11-19(23-12-24-20)17-5-3-4-6-18(17)22/h3-12,27H,1-2H3,(H,23,24,25)
InChIKeyQHVXARILYDFARH-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.43
Rot. Bonds6

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

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 118589785) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID118589785
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(Nc3cc(-c4ccccc4F)ncn3)cc2)c1C
InChIInChI=1S/C21H18FN5O3S/c1-13-14(2)26-30-21(13)27-31(28,29)16-9-7-15(8-10-16)25-20-11-19(23-12-24-20)17-5-3-4-6-18(17)22/h3-12,27H,1-2H3,(H,23,24,25)
InChIKeyQHVXARILYDFARH-UHFFFAOYSA-N
XLogP4.43
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide (CID 118589785) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(Nc3cc(-c4ccccc4F)ncn3)cc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is QHVXARILYDFARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-13-14(2)26-30-21(13)27-31(28,29)16-9-7-15(8-10-16)25-20-11-19(23-12-24-20)17-5-3-4-6-18(17)22/h3-12,27H,1-2H3,(H,23,24,25).
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 439.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[6-(2-fluorophenyl)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 118589785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).