(4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one

C18H16N2O7S — CID 138969299

IUPAC(4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C18H16N2O7S/c21-17(12-28(25,26)16-8-6-14(7-9-16)20(23)24)19-15(11-27-18(19)22)10-13-4-2-1-3-5-13/h1-9,15H,10-12H2/t15-/m1/s1
InChIKeyGUINLMRCINYKQL-OAHLLOKOSA-N
MW404.40 g/mol
LogP1.96
Rot. Bonds6

About (4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one (PubChem CID 138969299) has the molecular formula C18H16N2O7S and a molecular weight of 404.40 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one
PubChem CID138969299
Molecular FormulaC18H16N2O7S
Molecular Weight404.40 g/mol
Exact Mass404.07
IUPAC Name(4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C18H16N2O7S/c21-17(12-28(25,26)16-8-6-14(7-9-16)20(23)24)19-15(11-27-18(19)22)10-13-4-2-1-3-5-13/h1-9,15H,10-12H2/t15-/m1/s1
InChIKeyGUINLMRCINYKQL-OAHLLOKOSA-N
XLogP1.96
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one (CID 138969299) is (4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one is O=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one?
The InChIKey is GUINLMRCINYKQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16N2O7S/c21-17(12-28(25,26)16-8-6-14(7-9-16)20(23)24)19-15(11-27-18(19)22)10-13-4-2-1-3-5-13/h1-9,15H,10-12H2/t15-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one has a molecular weight of 404.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138969299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).