3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide

C19H21FN2O6S — CID 118050897

IUPAC3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESCC(CC1CN(c2ccc(C#CC3CC3)c(F)c2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H21FN2O6S/c1-19(17(23)21-25,29(2,26)27)10-15-11-22(18(24)28-15)14-8-7-13(16(20)9-14)6-5-12-3-4-12/h7-9,12,15,25H,3-4,10-11H2,1-2H3,(H,21,23)
InChIKeyAYTGCTKTNJXJHT-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.61
Rot. Bonds5

About 3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide

3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (PubChem CID 118050897) has the molecular formula C19H21FN2O6S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
PubChem CID118050897
Molecular FormulaC19H21FN2O6S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Name3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESCC(CC1CN(c2ccc(C#CC3CC3)c(F)c2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H21FN2O6S/c1-19(17(23)21-25,29(2,26)27)10-15-11-22(18(24)28-15)14-8-7-13(16(20)9-14)6-5-12-3-4-12/h7-9,12,15,25H,3-4,10-11H2,1-2H3,(H,21,23)
InChIKeyAYTGCTKTNJXJHT-UHFFFAOYSA-N
XLogP1.61
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050574
(2R)-3-[(5S)-3-(4-bromo-2,6-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118051064
(2R)-3-[3-(3-fluoro-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 118050757
3-[3-(2,3-difluoro-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050604
ethyl (2R)-3-[(5S)-3-(3-fluoro-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118059184
3-[3-[4-[2-(2,2-difluorocyclopropyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 123633355
(2R)-N-hydroxy-3-[(5S)-3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118051026
3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118051005
(2R)-N-hydroxy-3-[(5S)-3-[4-(6-hydroxyhept-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118050424
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5S)-2-oxo-3-[4-[3-(oxolan-3-yl)prop-1-ynyl]phenyl]-1,3-oxazolidin-5-yl]propanamide
CID 118051006
N-hydroxy-3-[3-[4-(6-methoxyhex-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118050498
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5S)-2-oxo-3-[4-[5-(triazol-2-yl)pent-1-ynyl]phenyl]-1,3-oxazolidin-5-yl]propanamide
CID 118050410

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of 3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (CID 118050897) is 3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is CC(CC1CN(c2ccc(C#CC3CC3)c(F)c2)C(=O)O1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is AYTGCTKTNJXJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O6S/c1-19(17(23)21-25,29(2,26)27)10-15-11-22(18(24)28-15)14-8-7-13(16(20)9-14)6-5-12-3-4-12/h7-9,12,15,25H,3-4,10-11H2,1-2H3,(H,21,23).
What are the key properties of 3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 424.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 118050897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).