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

C25H24N6O3S — CID 44555132

IUPACN-(4,5-dimethyl-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)c3C)cc2)n2nccc2n1
InChIInChI=1S/C25H24N6O3S/c1-16-14-24(31-23(28-16)12-13-27-31)26-15-19-8-10-20(11-9-19)21-6-4-5-7-22(21)35(32,33)30-25-17(2)18(3)34-29-25/h4-14,26H,15H2,1-3H3,(H,29,30)
InChIKeyODNZDCUEQOKJPL-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.72
Rot. Bonds7

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide (PubChem CID 44555132) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide
PubChem CID44555132
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC NameN-(4,5-dimethyl-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)c3C)cc2)n2nccc2n1
InChIInChI=1S/C25H24N6O3S/c1-16-14-24(31-23(28-16)12-13-27-31)26-15-19-8-10-20(11-9-19)21-6-4-5-7-22(21)35(32,33)30-25-17(2)18(3)34-29-25/h4-14,26H,15H2,1-3H3,(H,29,30)
InChIKeyODNZDCUEQOKJPL-UHFFFAOYSA-N
XLogP4.72
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide (CID 44555132) is N-(4,5-dimethyl-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-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-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)c3C)cc2)n2nccc2n1.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is ODNZDCUEQOKJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-16-14-24(31-23(28-16)12-13-27-31)26-15-19-8-10-20(11-9-19)21-6-4-5-7-22(21)35(32,33)30-25-17(2)18(3)34-29-25/h4-14,26H,15H2,1-3H3,(H,29,30).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 488.57 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44555132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).