methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate

C12H17FN2O4S — CID 61141111

IUPACmethyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O4S/c1-8(12(16)19-3)7-15(2)20(17,18)9-4-5-10(13)11(14)6-9/h4-6,8H,7,14H2,1-3H3
InChIKeyYUWSMOSKLBMEDT-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.84
Rot. Bonds5

About methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate

methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate (PubChem CID 61141111) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
PubChem CID61141111
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Namemethyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O4S/c1-8(12(16)19-3)7-15(2)20(17,18)9-4-5-10(13)11(14)6-9/h4-6,8H,7,14H2,1-3H3
InChIKeyYUWSMOSKLBMEDT-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55061064
methyl 3-[(2-amino-5-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61140729
methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61059514
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61114511
3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106914097
2-[(3-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 43576035
4-[(3-methoxy-2-methyl-3-oxopropyl)-methylsulfamoyl]thiophene-2-carboxylic acid
CID 61072437
3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61138250
4-amino-N-(2-methoxypropyl)-N,3-dimethylbenzenesulfonamide
CID 112754384
methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate
CID 43258543
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
3-amino-4-bromo-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 115329228

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate (CID 61141111) is methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate?
The InChIKey is YUWSMOSKLBMEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-8(12(16)19-3)7-15(2)20(17,18)9-4-5-10(13)11(14)6-9/h4-6,8H,7,14H2,1-3H3.
What are the key properties of methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate?
methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate has a molecular weight of 304.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 61141111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).