[(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate

C17H14F4N2O6S — CID 86699705

IUPAC[(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate
SMILESCC(=O)OC[C@](NS(=O)(=O)c1ccccc1[N+](=O)[O-])(c1cccc(F)c1F)C(F)F
InChIInChI=1S/C17H14F4N2O6S/c1-10(24)29-9-17(16(20)21,11-5-4-6-12(18)15(11)19)22-30(27,28)14-8-3-2-7-13(14)23(25)26/h2-8,16,22H,9H2,1H3/t17-/m0/s1
InChIKeyVPJDIKMKLZROCF-KRWDZBQOSA-N
MW450.37 g/mol
LogP2.88
Rot. Bonds8

About [(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate

[(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate (PubChem CID 86699705) has the molecular formula C17H14F4N2O6S and a molecular weight of 450.37 g/mol. Its IUPAC name is [(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate
PubChem CID86699705
Molecular FormulaC17H14F4N2O6S
Molecular Weight450.37 g/mol
Exact Mass450.05
IUPAC Name[(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate
SMILESCC(=O)OC[C@](NS(=O)(=O)c1ccccc1[N+](=O)[O-])(c1cccc(F)c1F)C(F)F
InChIInChI=1S/C17H14F4N2O6S/c1-10(24)29-9-17(16(20)21,11-5-4-6-12(18)15(11)19)22-30(27,28)14-8-3-2-7-13(14)23(25)26/h2-8,16,22H,9H2,1H3/t17-/m0/s1
InChIKeyVPJDIKMKLZROCF-KRWDZBQOSA-N
XLogP2.88
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate?
The IUPAC name of [(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate (CID 86699705) is [(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate.
What is the SMILES notation for [(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate?
The canonical SMILES for [(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate is CC(=O)OC[C@](NS(=O)(=O)c1ccccc1[N+](=O)[O-])(c1cccc(F)c1F)C(F)F.
What is the InChIKey of [(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate?
The InChIKey is VPJDIKMKLZROCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14F4N2O6S/c1-10(24)29-9-17(16(20)21,11-5-4-6-12(18)15(11)19)22-30(27,28)14-8-3-2-7-13(14)23(25)26/h2-8,16,22H,9H2,1H3/t17-/m0/s1.
What are the key properties of [(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate?
[(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate has a molecular weight of 450.37 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,3-difluorophenyl)-3,3-difluoro-2-[(2-nitrophenyl)sulfonylamino]propyl] acetate is sourced from PubChem (CID 86699705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).