N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide

C26H23FN4O5S — CID 135454960

IUPACN-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H23FN4O5S/c1-17-7-13-22(14-8-17)37(34,35)30-23(19-9-11-20(27)12-10-19)24(29-28)25(32)31-21(16-36-26(31)33)15-18-5-3-2-4-6-18/h2-14,21,23,30H,15-16H2,1H3/t21-,23+/m0/s1
InChIKeyPUFSLEUHIDAAHA-JTHBVZDNSA-N
MW522.56 g/mol
LogP3.41
Rot. Bonds8

About N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide

N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide (PubChem CID 135454960) has the molecular formula C26H23FN4O5S and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
PubChem CID135454960
Molecular FormulaC26H23FN4O5S
Molecular Weight522.56 g/mol
Exact Mass522.14
IUPAC NameN-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H23FN4O5S/c1-17-7-13-22(14-8-17)37(34,35)30-23(19-9-11-20(27)12-10-19)24(29-28)25(32)31-21(16-36-26(31)33)15-18-5-3-2-4-6-18/h2-14,21,23,30H,15-16H2,1H3/t21-,23+/m0/s1
InChIKeyPUFSLEUHIDAAHA-JTHBVZDNSA-N
XLogP3.41
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 12000517
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione
CID 102516311
(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 102352322
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one
CID 68726541
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
4-methyl-N-(2,3,3-trifluoro-1-phenylprop-2-enyl)benzenesulfonamide
CID 102415816

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide (CID 135454960) is N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C(=[N+]=[N-])C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The InChIKey is PUFSLEUHIDAAHA-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H23FN4O5S/c1-17-7-13-22(14-8-17)37(34,35)30-23(19-9-11-20(27)12-10-19)24(29-28)25(32)31-21(16-36-26(31)33)15-18-5-3-2-4-6-18/h2-14,21,23,30H,15-16H2,1H3/t21-,23+/m0/s1.
What are the key properties of N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide?
N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide has a molecular weight of 522.56 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135454960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).