(pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate

C24H23FN4O5S — CID 88863670

IUPAC(pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CS(=O)ONc4cccnc4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H23FN4O5S/c1-16(30)27-13-21-14-29(24(31)33-21)20-8-9-22(23(25)11-20)18-6-4-17(5-7-18)15-35(32)34-28-19-3-2-10-26-12-19/h2-12,21,28H,13-15H2,1H3,(H,27,30)/t21-,35?/m0/s1
InChIKeyKUFIUNTWLFSZKW-YEMWWFHJSA-N
MW498.54 g/mol
LogP3.56
Rot. Bonds9

About (pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate

(pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate (PubChem CID 88863670) has the molecular formula C24H23FN4O5S and a molecular weight of 498.54 g/mol. Its IUPAC name is (pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name(pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate
PubChem CID88863670
Molecular FormulaC24H23FN4O5S
Molecular Weight498.54 g/mol
Exact Mass498.14
IUPAC Name(pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CS(=O)ONc4cccnc4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H23FN4O5S/c1-16(30)27-13-21-14-29(24(31)33-21)20-8-9-22(23(25)11-20)18-6-4-17(5-7-18)15-35(32)34-28-19-3-2-10-26-12-19/h2-12,21,28H,13-15H2,1H3,(H,27,30)/t21-,35?/m0/s1
InChIKeyKUFIUNTWLFSZKW-YEMWWFHJSA-N
XLogP3.56
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinyl iodide
CID 143007056
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
CID 67016457
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
N-[[(5S)-3-[3-fluoro-4-[4-[[(3-fluoro-4-pyridinyl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403908
N-[[(5S)-3-[3-fluoro-4-[4-(4-pyridin-2-ylbutyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58045416
N-[[(5S)-3-[4-[4-[[(2-amino-1-hydroxy-2-pyridin-3-ylethyl)amino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126489314
N-[[(5S)-3-[3-fluoro-4-[4-(3-pyridin-4-ylpropanoyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58045463
N-[[3-[3-fluoro-4-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274175
N-[[(5S)-3-[4-[4-[(2-carbamothioylhydrazinyl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11212602
N-[[(5S)-3-[3-fluoro-4-[4-[2-(3-fluoropropylamino)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143068609
N-[[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl]-3-aminopropanamide
CID 11247379
strontium;N-[[(5S)-3-[3-fluoro-4-(4-methanidylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;hydride
CID 173478166

Frequently Asked Questions

What is the IUPAC name of (pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate?
The IUPAC name of (pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate (CID 88863670) is (pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate.
What is the SMILES notation for (pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate?
The canonical SMILES for (pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CS(=O)ONc4cccnc4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of (pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate?
The InChIKey is KUFIUNTWLFSZKW-YEMWWFHJSA-N. The full InChI is InChI=1S/C24H23FN4O5S/c1-16(30)27-13-21-14-29(24(31)33-21)20-8-9-22(23(25)11-20)18-6-4-17(5-7-18)15-35(32)34-28-19-3-2-10-26-12-19/h2-12,21,28H,13-15H2,1H3,(H,27,30)/t21-,35?/m0/s1.
What are the key properties of (pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate?
(pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate has a molecular weight of 498.54 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate is sourced from PubChem (CID 88863670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).