methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate

C12H15F2NO4S — CID 25039001

IUPACmethyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1c(F)cccc1F)C(C)C
InChIInChI=1S/C12H15F2NO4S/c1-7(2)10(12(16)19-3)15-20(17,18)11-8(13)5-4-6-9(11)14/h4-7,10,15H,1-3H3
InChIKeyALFYVOZJKVBRFN-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.44
Rot. Bonds5

About methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate

methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 25039001) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID25039001
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Namemethyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1c(F)cccc1F)C(C)C
InChIInChI=1S/C12H15F2NO4S/c1-7(2)10(12(16)19-3)15-20(17,18)11-8(13)5-4-6-9(11)14/h4-7,10,15H,1-3H3
InChIKeyALFYVOZJKVBRFN-UHFFFAOYSA-N
XLogP1.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(2,6-difluorophenyl)sulfonylamino]propanoate
CID 113257628
methyl 2-[(2-amino-3,6-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 103171117
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
2,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 3854345
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
2,6-difluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 79027694
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 61112475
2-[(2-amino-3-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 106343813
2,6-difluoro-N-[3-methyl-1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 90586881

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate (CID 25039001) is methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1c(F)cccc1F)C(C)C.
What is the InChIKey of methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is ALFYVOZJKVBRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-7(2)10(12(16)19-3)15-20(17,18)11-8(13)5-4-6-9(11)14/h4-7,10,15H,1-3H3.
What are the key properties of methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 307.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 25039001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).