2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide

C23H25F2N3O4S — CID 167483528

IUPAC2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide
SMILESCOCN(c1noc(C)c1C)S(=O)(=O)c1c(CN2CC(F)(F)C2)cccc1-c1ccccc1
InChIInChI=1S/C23H25F2N3O4S/c1-16-17(2)32-26-22(16)28(15-31-3)33(29,30)21-19(12-27-13-23(24,25)14-27)10-7-11-20(21)18-8-5-4-6-9-18/h4-11H,12-15H2,1-3H3
InChIKeyYBWOQCGAPNXMEI-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.21
Rot. Bonds8

About 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide

2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide (PubChem CID 167483528) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide
PubChem CID167483528
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC Name2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide
SMILESCOCN(c1noc(C)c1C)S(=O)(=O)c1c(CN2CC(F)(F)C2)cccc1-c1ccccc1
InChIInChI=1S/C23H25F2N3O4S/c1-16-17(2)32-26-22(16)28(15-31-3)33(29,30)21-19(12-27-13-23(24,25)14-27)10-7-11-20(21)18-8-5-4-6-9-18/h4-11H,12-15H2,1-3H3
InChIKeyYBWOQCGAPNXMEI-UHFFFAOYSA-N
XLogP4.21
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide?
The IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide (CID 167483528) is 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide.
What is the SMILES notation for 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide?
The canonical SMILES for 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide is COCN(c1noc(C)c1C)S(=O)(=O)c1c(CN2CC(F)(F)C2)cccc1-c1ccccc1.
What is the InChIKey of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide?
The InChIKey is YBWOQCGAPNXMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S/c1-16-17(2)32-26-22(16)28(15-31-3)33(29,30)21-19(12-27-13-23(24,25)14-27)10-7-11-20(21)18-8-5-4-6-9-18/h4-11H,12-15H2,1-3H3.
What are the key properties of 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide?
2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide has a molecular weight of 477.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoroazetidin-1-yl)methyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)-6-phenylbenzenesulfonamide is sourced from PubChem (CID 167483528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).