(2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C16H19FN2O7S — CID 155516840

IUPAC(2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2cn(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)c(=O)o2)c(F)c1
InChIInChI=1S/C16H19FN2O7S/c1-16(14(20)18-22,27(3,23)24)6-7-19-9-13(26-15(19)21)11-5-4-10(25-2)8-12(11)17/h4-5,8-9,22H,6-7H2,1-3H3,(H,18,20)/t16-/m0/s1
InChIKeyARJXRYFNKZIMJA-INIZCTEOSA-N
MW402.40 g/mol
LogP0.95
Rot. Bonds7

About (2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 155516840) has the molecular formula C16H19FN2O7S and a molecular weight of 402.40 g/mol. Its IUPAC name is (2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID155516840
Molecular FormulaC16H19FN2O7S
Molecular Weight402.40 g/mol
Exact Mass402.09
IUPAC Name(2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2cn(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)c(=O)o2)c(F)c1
InChIInChI=1S/C16H19FN2O7S/c1-16(14(20)18-22,27(3,23)24)6-7-19-9-13(26-15(19)21)11-5-4-10(25-2)8-12(11)17/h4-5,8-9,22H,6-7H2,1-3H3,(H,18,20)/t16-/m0/s1
InChIKeyARJXRYFNKZIMJA-INIZCTEOSA-N
XLogP0.95
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 155516840) is (2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is COc1ccc(-c2cn(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)c(=O)o2)c(F)c1.
What is the InChIKey of (2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is ARJXRYFNKZIMJA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19FN2O7S/c1-16(14(20)18-22,27(3,23)24)6-7-19-9-13(26-15(19)21)11-5-4-10(25-2)8-12(11)17/h4-5,8-9,22H,6-7H2,1-3H3,(H,18,20)/t16-/m0/s1.
What are the key properties of (2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 402.40 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-(2-fluoro-4-methoxyphenyl)-2-oxo-1,3-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 155516840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).