4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C21H21FN2O4S — CID 90684320

IUPAC4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1ccc(-c2cnc3ccccc3c2)cc1F)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H21FN2O4S/c1-21(20(25)24-26,29(2,27)28)10-9-14-7-8-15(12-18(14)22)17-11-16-5-3-4-6-19(16)23-13-17/h3-8,11-13,26H,9-10H2,1-2H3,(H,24,25)
InChIKeyDEUHGFGIYOTWEG-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.28
Rot. Bonds6

About 4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 90684320) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID90684320
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1ccc(-c2cnc3ccccc3c2)cc1F)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H21FN2O4S/c1-21(20(25)24-26,29(2,27)28)10-9-14-7-8-15(12-18(14)22)17-11-16-5-3-4-6-19(16)23-13-17/h3-8,11-13,26H,9-10H2,1-2H3,(H,24,25)
InChIKeyDEUHGFGIYOTWEG-UHFFFAOYSA-N
XLogP3.28
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
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-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 90684320) is 4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCc1ccc(-c2cnc3ccccc3c2)cc1F)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is DEUHGFGIYOTWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-21(20(25)24-26,29(2,27)28)10-9-14-7-8-15(12-18(14)22)17-11-16-5-3-4-6-19(16)23-13-17/h3-8,11-13,26H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 416.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-quinolin-3-ylphenyl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 90684320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).