4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C20H21FN2O5S — CID 90684323

IUPAC4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1ccc(-c2ccc3c(c2)C(=O)NC3)c(F)c1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H21FN2O5S/c1-20(19(25)23-26,29(2,27)28)8-7-12-3-6-15(17(21)9-12)13-4-5-14-11-22-18(24)16(14)10-13/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyAAEOUBQQWBJCRS-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.98
Rot. Bonds6

About 4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 90684323) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID90684323
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1ccc(-c2ccc3c(c2)C(=O)NC3)c(F)c1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H21FN2O5S/c1-20(19(25)23-26,29(2,27)28)8-7-12-3-6-15(17(21)9-12)13-4-5-14-11-22-18(24)16(14)10-13/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyAAEOUBQQWBJCRS-UHFFFAOYSA-N
XLogP1.98
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 90684323) is 4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCc1ccc(-c2ccc3c(c2)C(=O)NC3)c(F)c1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is AAEOUBQQWBJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-20(19(25)23-26,29(2,27)28)8-7-12-3-6-15(17(21)9-12)13-4-5-14-11-22-18(24)16(14)10-13/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 420.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 90684323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).