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

C12H17FN2O4S — CID 79896053

IUPACmethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C12H17FN2O4S/c1-4-15(7-12(16)19-3)20(17,18)11-6-9(14)5-10(13)8(11)2/h5-6H,4,7,14H2,1-3H3
InChIKeySWCNHXIIIAOUEK-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.90
Rot. Bonds5

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

methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate (PubChem CID 79896053) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate
PubChem CID79896053
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate
SMILESCCN(CC(=O)OC)S(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C12H17FN2O4S/c1-4-15(7-12(16)19-3)20(17,18)11-6-9(14)5-10(13)8(11)2/h5-6H,4,7,14H2,1-3H3
InChIKeySWCNHXIIIAOUEK-UHFFFAOYSA-N
XLogP0.90
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
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)sulfonyl-ethylamino]acetate?
The IUPAC name of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate (CID 79896053) is methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate?
The canonical SMILES for methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate is CCN(CC(=O)OC)S(=O)(=O)c1cc(N)cc(F)c1C.
What is the InChIKey of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate?
The InChIKey is SWCNHXIIIAOUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-4-15(7-12(16)19-3)20(17,18)11-6-9(14)5-10(13)8(11)2/h5-6H,4,7,14H2,1-3H3.
What are the key properties of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate?
methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-ethylamino]acetate has a molecular weight of 304.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 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)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 79896053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).