(2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide

C18H21FN2O6S — CID 118050416

IUPAC(2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESC[C@@](C[C@H]1CN(c2ccc(C#CCCF)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C18H21FN2O6S/c1-18(16(22)20-24,28(2,25)26)11-15-12-21(17(23)27-15)14-8-6-13(7-9-14)5-3-4-10-19/h6-9,15,24H,4,10-12H2,1-2H3,(H,20,22)/t15-,18+/m0/s1
InChIKeyKDIBQTMSMUOWGM-MAUKXSAKSA-N
MW412.44 g/mol
LogP1.42
Rot. Bonds6

About (2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide

(2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (PubChem CID 118050416) has the molecular formula C18H21FN2O6S and a molecular weight of 412.44 g/mol. Its IUPAC name is (2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
PubChem CID118050416
Molecular FormulaC18H21FN2O6S
Molecular Weight412.44 g/mol
Exact Mass412.11
IUPAC Name(2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESC[C@@](C[C@H]1CN(c2ccc(C#CCCF)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C18H21FN2O6S/c1-18(16(22)20-24,28(2,25)26)11-15-12-21(17(23)27-15)14-8-6-13(7-9-14)5-3-4-10-19/h6-9,15,24H,4,10-12H2,1-2H3,(H,20,22)/t15-,18+/m0/s1
InChIKeyKDIBQTMSMUOWGM-MAUKXSAKSA-N
XLogP1.42
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of (2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (CID 118050416) is (2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for (2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for (2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is C[C@@](C[C@H]1CN(c2ccc(C#CCCF)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is KDIBQTMSMUOWGM-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H21FN2O6S/c1-18(16(22)20-24,28(2,25)26)11-15-12-21(17(23)27-15)14-8-6-13(7-9-14)5-3-4-10-19/h6-9,15,24H,4,10-12H2,1-2H3,(H,20,22)/t15-,18+/m0/s1.
What are the key properties of (2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
(2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 412.44 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(5S)-3-[4-(4-fluorobut-1-ynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 118050416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).