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

C40H51BrF2N2O10S2 — CID 158962085

IUPAC4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCC(CCc1ccc(-c2ccccc2)cc1F)(C(=O)NOC1CCCCO1)S(C)(=O)=O.CC(CCc1ccc(Br)cc1F)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C23H28FNO5S.C17H23BrFNO5S/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;1-17(26(2,22)23,9-8-12-6-7-13(18)11-14(12)19)16(21)20-25-15-5-3-4-10-24-15/h3-5,8-9,11-12,16,21H,6-7,10,13-15H2,1-2H3,(H,25,26);6-7,11,15H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKeyJMTAUTFBPSIXQT-UHFFFAOYSA-N
MW901.89 g/mol
LogP6.70
Rot. Bonds15

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

4-(4-bromo-2-fluorophenyl)-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 158962085) has the molecular formula C40H51BrF2N2O10S2 and a molecular weight of 901.89 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID158962085
Molecular FormulaC40H51BrF2N2O10S2
Molecular Weight901.89 g/mol
Exact Mass900.21
IUPAC Name4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCC(CCc1ccc(-c2ccccc2)cc1F)(C(=O)NOC1CCCCO1)S(C)(=O)=O.CC(CCc1ccc(Br)cc1F)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C23H28FNO5S.C17H23BrFNO5S/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;1-17(26(2,22)23,9-8-12-6-7-13(18)11-14(12)19)16(21)20-25-15-5-3-4-10-24-15/h3-5,8-9,11-12,16,21H,6-7,10,13-15H2,1-2H3,(H,25,26);6-7,11,15H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKeyJMTAUTFBPSIXQT-UHFFFAOYSA-N
XLogP6.70
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.89
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide with MolForge

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Related Compounds

4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 159202515
2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86668756
(2R)-4-(3,5-difluoro-2-oxo-4-phenyl-1-pyridinyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 88880218
2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-3-[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 134362419
(2R)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-4-[2-oxo-4-(2-phenylethyl)-1-pyridinyl]butanamide
CID 86671911
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
CID 66577925
4-(2-chlorophenyl)-2,2-dimethyl-N-(oxan-2-yloxy)butanamide
CID 150816823
(2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217546
(2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 118050471
(2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217742
(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217681
(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86710230

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 158962085) is 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;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.CC(CCc1ccc(Br)cc1F)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is JMTAUTFBPSIXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO5S.C17H23BrFNO5S/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;1-17(26(2,22)23,9-8-12-6-7-13(18)11-14(12)19)16(21)20-25-15-5-3-4-10-24-15/h3-5,8-9,11-12,16,21H,6-7,10,13-15H2,1-2H3,(H,25,26);6-7,11,15H,3-5,8-10H2,1-2H3,(H,20,21).
What are the key properties of 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
4-(4-bromo-2-fluorophenyl)-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 901.89 g/mol, XLogP of 6.70, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 158962085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).