methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate

C10H13FN2O4S — CID 79896533

IUPACmethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C10H13FN2O4S/c1-6-8(11)3-7(12)4-9(6)18(15,16)13-5-10(14)17-2/h3-4,13H,5,12H2,1-2H3
InChIKeyXJTWDVVBKFLDEY-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.17
Rot. Bonds4

About methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate

methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate (PubChem CID 79896533) has the molecular formula C10H13FN2O4S and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate
PubChem CID79896533
Molecular FormulaC10H13FN2O4S
Molecular Weight276.29 g/mol
Exact Mass276.06
IUPAC Namemethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C10H13FN2O4S/c1-6-8(11)3-7(12)4-9(6)18(15,16)13-5-10(14)17-2/h3-4,13H,5,12H2,1-2H3
InChIKeyXJTWDVVBKFLDEY-UHFFFAOYSA-N
XLogP0.17
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate (CID 79896533) is methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1cc(N)cc(F)c1C.
What is the InChIKey of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate?
The InChIKey is XJTWDVVBKFLDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4S/c1-6-8(11)3-7(12)4-9(6)18(15,16)13-5-10(14)17-2/h3-4,13H,5,12H2,1-2H3.
What are the key properties of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate?
methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate has a molecular weight of 276.29 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 79896533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).