N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide

C24H21FN6O3S — CID 44555133

IUPACN-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide
SMILESCc1cc(NCc2ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3F)cc2)n2nccc2n1
InChIInChI=1S/C24H21FN6O3S/c1-15-13-22(31-21(28-15)11-12-27-31)26-14-17-7-9-18(10-8-17)19-5-3-4-6-20(19)35(32,33)30-24-23(25)16(2)34-29-24/h3-13,26H,14H2,1-2H3,(H,29,30)
InChIKeyDAKVOEJJHGVWHG-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.55
Rot. Bonds7

About N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide

N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide (PubChem CID 44555133) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide
PubChem CID44555133
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC NameN-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide
SMILESCc1cc(NCc2ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3F)cc2)n2nccc2n1
InChIInChI=1S/C24H21FN6O3S/c1-15-13-22(31-21(28-15)11-12-27-31)26-14-17-7-9-18(10-8-17)19-5-3-4-6-20(19)35(32,33)30-24-23(25)16(2)34-29-24/h3-13,26H,14H2,1-2H3,(H,29,30)
InChIKeyDAKVOEJJHGVWHG-UHFFFAOYSA-N
XLogP4.55
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide (CID 44555133) is N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide is Cc1cc(NCc2ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3F)cc2)n2nccc2n1.
What is the InChIKey of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is DAKVOEJJHGVWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-15-13-22(31-21(28-15)11-12-27-31)26-14-17-7-9-18(10-8-17)19-5-3-4-6-20(19)35(32,33)30-24-23(25)16(2)34-29-24/h3-13,26H,14H2,1-2H3,(H,29,30).
What are the key properties of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide?
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 492.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44555133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).