4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C25H22N3O4PS — CID 90426750

IUPAC4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2[nH]cc(P(C)(=O)c3ccccc3)c2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H22N3O4PS/c1-16-22(17(2)32-28-16)20-14-26-25-23(24(20)34(30,31)19-12-8-5-9-13-19)21(15-27-25)33(3,29)18-10-6-4-7-11-18/h4-15H,1-3H3,(H,26,27)
InChIKeyYFZJNXZXZKJKGZ-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.61
Rot. Bonds5

About 4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90426750) has the molecular formula C25H22N3O4PS and a molecular weight of 491.51 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90426750
Molecular FormulaC25H22N3O4PS
Molecular Weight491.51 g/mol
Exact Mass491.11
IUPAC Name4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2[nH]cc(P(C)(=O)c3ccccc3)c2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H22N3O4PS/c1-16-22(17(2)32-28-16)20-14-26-25-23(24(20)34(30,31)19-12-8-5-9-13-19)21(15-27-25)33(3,29)18-10-6-4-7-11-18/h4-15H,1-3H3,(H,26,27)
InChIKeyYFZJNXZXZKJKGZ-UHFFFAOYSA-N
XLogP4.61
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 90426750) is 4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2[nH]cc(P(C)(=O)c3ccccc3)c2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is YFZJNXZXZKJKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N3O4PS/c1-16-22(17(2)32-28-16)20-14-26-25-23(24(20)34(30,31)19-12-8-5-9-13-19)21(15-27-25)33(3,29)18-10-6-4-7-11-18/h4-15H,1-3H3,(H,26,27).
What are the key properties of 4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 491.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90426750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).