ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate

C12H17FN2O3S — CID 113480458

IUPACethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate
SMILESCCOC(=O)c1cc(NCCS(C)=O)c(F)cc1N
InChIInChI=1S/C12H17FN2O3S/c1-3-18-12(16)8-6-11(9(13)7-10(8)14)15-4-5-19(2)17/h6-7,15H,3-5,14H2,1-2H3
InChIKeySXVWAQUSGPKTQV-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.38
Rot. Bonds6

About ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate

ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate (PubChem CID 113480458) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate
PubChem CID113480458
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Nameethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate
SMILESCCOC(=O)c1cc(NCCS(C)=O)c(F)cc1N
InChIInChI=1S/C12H17FN2O3S/c1-3-18-12(16)8-6-11(9(13)7-10(8)14)15-4-5-19(2)17/h6-7,15H,3-5,14H2,1-2H3
InChIKeySXVWAQUSGPKTQV-UHFFFAOYSA-N
XLogP1.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate
CID 165477143
ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate
CID 62978910
ethyl 2-amino-4-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoate
CID 106407262
methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate
CID 63425766
ethyl 2-(2-methylsulfinylethylamino)pyridine-3-carboxylate
CID 104695493
ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate
CID 63423710
ethyl 2-amino-5-(2,2-difluoroethoxy)-4-fluorobenzoate
CID 82006440
5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
CID 113487222
methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
CID 83146930
2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
CID 62978741
2-amino-4-fluoro-5-(4-propan-2-yloxybutylamino)benzoic acid
CID 106014240
ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66277853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate?
The IUPAC name of ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate (CID 113480458) is ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate?
The canonical SMILES for ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate is CCOC(=O)c1cc(NCCS(C)=O)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate?
The InChIKey is SXVWAQUSGPKTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-3-18-12(16)8-6-11(9(13)7-10(8)14)15-4-5-19(2)17/h6-7,15H,3-5,14H2,1-2H3.
What are the key properties of ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate?
ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate has a molecular weight of 288.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate is sourced from PubChem (CID 113480458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).