(2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate

C16H12ClF3N2O6S — CID 55324563

IUPAC(2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClF3N2O6S/c17-12-6-5-11(16(18,19)20)7-14(12)29(26,27)21-8-15(23)28-9-10-3-1-2-4-13(10)22(24)25/h1-7,21H,8-9H2
InChIKeyCQFFSNXIMQLRKT-UHFFFAOYSA-N
MW452.79 g/mol
LogP3.29
Rot. Bonds7

About (2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate

(2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate (PubChem CID 55324563) has the molecular formula C16H12ClF3N2O6S and a molecular weight of 452.79 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
PubChem CID55324563
Molecular FormulaC16H12ClF3N2O6S
Molecular Weight452.79 g/mol
Exact Mass452.01
IUPAC Name(2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClF3N2O6S/c17-12-6-5-11(16(18,19)20)7-14(12)29(26,27)21-8-15(23)28-9-10-3-1-2-4-13(10)22(24)25/h1-7,21H,8-9H2
InChIKeyCQFFSNXIMQLRKT-UHFFFAOYSA-N
XLogP3.29
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 53.29
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 (2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of (2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate (CID 55324563) is (2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for (2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate is O=C(CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The InChIKey is CQFFSNXIMQLRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O6S/c17-12-6-5-11(16(18,19)20)7-14(12)29(26,27)21-8-15(23)28-9-10-3-1-2-4-13(10)22(24)25/h1-7,21H,8-9H2.
What are the key properties of (2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate?
(2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate has a molecular weight of 452.79 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 55324563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).