4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C23H28FNO5S — CID 86668758

IUPAC4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCC(CCc1ccc(-c2ccccc2)cc1F)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C23H28FNO5S/c1-23(31(2,27)28,22(26)25-30-21-10-6-7-15-29-21)14-13-18-11-12-19(16-20(18)24)17-8-4-3-5-9-17/h3-5,8-9,11-12,16,21H,6-7,10,13-15H2,1-2H3,(H,25,26)
InChIKeyZOKOOYCOCVXSIP-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.80
Rot. Bonds8

About 4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 86668758) has the molecular formula C23H28FNO5S and a molecular weight of 449.54 g/mol. Its IUPAC name is 4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID86668758
Molecular FormulaC23H28FNO5S
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCC(CCc1ccc(-c2ccccc2)cc1F)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C23H28FNO5S/c1-23(31(2,27)28,22(26)25-30-21-10-6-7-15-29-21)14-13-18-11-12-19(16-20(18)24)17-8-4-3-5-9-17/h3-5,8-9,11-12,16,21H,6-7,10,13-15H2,1-2H3,(H,25,26)
InChIKeyZOKOOYCOCVXSIP-UHFFFAOYSA-N
XLogP3.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of 4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 86668758) is 4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for 4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for 4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is CC(CCc1ccc(-c2ccccc2)cc1F)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of 4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is ZOKOOYCOCVXSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5S/c1-23(31(2,27)28,22(26)25-30-21-10-6-7-15-29-21)14-13-18-11-12-19(16-20(18)24)17-8-4-3-5-9-17/h3-5,8-9,11-12,16,21H,6-7,10,13-15H2,1-2H3,(H,25,26).
What are the key properties of 4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 449.54 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 86668758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).