methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate

C12H16FNO4S — CID 39655364

IUPACmethyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H16FNO4S/c1-8-5-6-9(7-10(8)13)19(16,17)14-12(2,3)11(15)18-4/h5-7,14H,1-4H3
InChIKeySMHRAOCEUZKOOZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.36
Rot. Bonds4

About methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate

methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate (PubChem CID 39655364) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate
PubChem CID39655364
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Namemethyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H16FNO4S/c1-8-5-6-9(7-10(8)13)19(16,17)14-12(2,3)11(15)18-4/h5-7,14H,1-4H3
InChIKeySMHRAOCEUZKOOZ-UHFFFAOYSA-N
XLogP1.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate
CID 60744572
2-[(3,4-difluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263772
methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpropanoate
CID 61059052
methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate
CID 47034929
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813
2-[(4-methoxy-3-methylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61262298
3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
CID 65112867
2-[(3-fluoro-4-methylphenyl)sulfonylamino]oxyacetamide
CID 112673521
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364
2-(3-fluoro-4-methylphenyl)sulfonyl-2-methylpropanamide
CID 90818403
methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
CID 51121376
1-[[(3-fluoro-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450133

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate (CID 39655364) is methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate is COC(=O)C(C)(C)NS(=O)(=O)c1ccc(C)c(F)c1.
What is the InChIKey of methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate?
The InChIKey is SMHRAOCEUZKOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8-5-6-9(7-10(8)13)19(16,17)14-12(2,3)11(15)18-4/h5-7,14H,1-4H3.
What are the key properties of methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate?
methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate has a molecular weight of 289.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate is sourced from PubChem (CID 39655364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).