methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate

C13H18FNO4S — CID 43410348

IUPACmethyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H18FNO4S/c1-9(2)12(13(16)19-3)15-20(17,18)8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3
InChIKeyLKJNCHYARUKFLU-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.44
Rot. Bonds6

About methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate

methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate (PubChem CID 43410348) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate
PubChem CID43410348
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Namemethyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)Cc1ccc(F)cc1)C(C)C
InChIInChI=1S/C13H18FNO4S/c1-9(2)12(13(16)19-3)15-20(17,18)8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3
InChIKeyLKJNCHYARUKFLU-UHFFFAOYSA-N
XLogP1.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-fluorophenyl)methylsulfonylamino]propanoate
CID 60715311
1-(4-fluorophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
CID 32674270
2-[(4-fluorophenyl)methylsulfonylamino]propanoic acid
CID 43361295
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
CID 114828492
2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid
CID 65220967
2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid
CID 62478270
methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate
CID 60890946
5-[(4-fluorophenyl)methylsulfonylamino]hexanoic acid
CID 82854872
1-(4-fluorophenyl)-N-(2-hydroxypropyl)methanesulfonamide
CID 43502310
N-(1-aminobutan-2-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 65194114
2-[(4-fluorophenyl)methylsulfonylamino]-N,N,4-trimethylpentanamide
CID 51080633
(2R)-2-[(4-fluorophenyl)methylsulfonylamino]-N,N,4-trimethylpentanamide
CID 94081674

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate (CID 43410348) is methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)Cc1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate?
The InChIKey is LKJNCHYARUKFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-9(2)12(13(16)19-3)15-20(17,18)8-10-4-6-11(14)7-5-10/h4-7,9,12,15H,8H2,1-3H3.
What are the key properties of methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate?
methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate has a molecular weight of 303.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 43410348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).