4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide

C28H26FN3O4S — CID 173039125

IUPAC4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide
SMILESCc1cc(F)ccc1[C@H](CC(=NO)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H26FN3O4S/c1-18-15-23(29)10-13-25(18)26(16-27(31-34)22-9-14-28(33)32(2)17-22)21-5-3-19(4-6-21)20-7-11-24(12-8-20)37(30,35)36/h3-15,17,26,34H,16H2,1-2H3,(H2,30,35,36)/t26-/m1/s1
InChIKeyMJPJWTWMAHGNOV-AREMUKBSSA-N
MW519.60 g/mol
LogP4.55
Rot. Bonds7

About 4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide

4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide (PubChem CID 173039125) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide
PubChem CID173039125
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide
SMILESCc1cc(F)ccc1[C@H](CC(=NO)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H26FN3O4S/c1-18-15-23(29)10-13-25(18)26(16-27(31-34)22-9-14-28(33)32(2)17-22)21-5-3-19(4-6-21)20-7-11-24(12-8-20)37(30,35)36/h3-15,17,26,34H,16H2,1-2H3,(H2,30,35,36)/t26-/m1/s1
InChIKeyMJPJWTWMAHGNOV-AREMUKBSSA-N
XLogP4.55
TPSA114.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide (CID 173039125) is 4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide is Cc1cc(F)ccc1[C@H](CC(=NO)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide?
The InChIKey is MJPJWTWMAHGNOV-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-18-15-23(29)10-13-25(18)26(16-27(31-34)22-9-14-28(33)32(2)17-22)21-5-3-19(4-6-21)20-7-11-24(12-8-20)37(30,35)36/h3-15,17,26,34H,16H2,1-2H3,(H2,30,35,36)/t26-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide?
4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide has a molecular weight of 519.60 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-(4-fluoro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 173039125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).