(4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate

C15H12F2N2O6S — CID 7956738

IUPAC(4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1c(F)cccc1F)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12F2N2O6S/c16-12-2-1-3-13(17)15(12)26(23,24)18-8-14(20)25-9-10-4-6-11(7-5-10)19(21)22/h1-7,18H,8-9H2
InChIKeyRRGNRXYOEUTWPL-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.89
Rot. Bonds7

About (4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate

(4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate (PubChem CID 7956738) has the molecular formula C15H12F2N2O6S and a molecular weight of 386.33 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate
PubChem CID7956738
Molecular FormulaC15H12F2N2O6S
Molecular Weight386.33 g/mol
Exact Mass386.04
IUPAC Name(4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1c(F)cccc1F)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12F2N2O6S/c16-12-2-1-3-13(17)15(12)26(23,24)18-8-14(20)25-9-10-4-6-11(7-5-10)19(21)22/h1-7,18H,8-9H2
InChIKeyRRGNRXYOEUTWPL-UHFFFAOYSA-N
XLogP1.89
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.89
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 (4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate (CID 7956738) is (4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate is O=C(CNS(=O)(=O)c1c(F)cccc1F)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate?
The InChIKey is RRGNRXYOEUTWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O6S/c16-12-2-1-3-13(17)15(12)26(23,24)18-8-14(20)25-9-10-4-6-11(7-5-10)19(21)22/h1-7,18H,8-9H2.
What are the key properties of (4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate?
(4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate has a molecular weight of 386.33 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7956738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).