(2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate

C18H14ClFN2O4S — CID 9458913

IUPAC(2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cccc(F)c1)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C18H14ClFN2O4S/c19-18-13(8-12-4-1-2-7-16(12)22-18)11-26-17(23)10-21-27(24,25)15-6-3-5-14(20)9-15/h1-9,21H,10-11H2
InChIKeyFITBLKLOOOOENN-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.05
Rot. Bonds6

About (2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate

(2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate (PubChem CID 9458913) has the molecular formula C18H14ClFN2O4S and a molecular weight of 408.84 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
PubChem CID9458913
Molecular FormulaC18H14ClFN2O4S
Molecular Weight408.84 g/mol
Exact Mass408.03
IUPAC Name(2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1cccc(F)c1)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C18H14ClFN2O4S/c19-18-13(8-12-4-1-2-7-16(12)22-18)11-26-17(23)10-21-27(24,25)15-6-3-5-14(20)9-15/h1-9,21H,10-11H2
InChIKeyFITBLKLOOOOENN-UHFFFAOYSA-N
XLogP3.05
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate (CID 9458913) is (2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate is O=C(CNS(=O)(=O)c1cccc(F)c1)OCc1cc2ccccc2nc1Cl.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate?
The InChIKey is FITBLKLOOOOENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4S/c19-18-13(8-12-4-1-2-7-16(12)22-18)11-26-17(23)10-21-27(24,25)15-6-3-5-14(20)9-15/h1-9,21H,10-11H2.
What are the key properties of (2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate?
(2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate has a molecular weight of 408.84 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 9458913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).