2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid

C13H18FNO4S — CID 65220967

IUPAC2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNS(=O)(=O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H18FNO4S/c1-9(2)12(13(16)17)7-15-20(18,19)8-10-3-5-11(14)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyVXKMBRKYJUPUSW-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.60
Rot. Bonds7

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

2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid (PubChem CID 65220967) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid
PubChem CID65220967
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNS(=O)(=O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H18FNO4S/c1-9(2)12(13(16)17)7-15-20(18,19)8-10-3-5-11(14)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyVXKMBRKYJUPUSW-UHFFFAOYSA-N
XLogP1.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-N-(2-hydroxypropyl)methanesulfonamide
CID 43502310
2-[(4-fluorophenyl)methylsulfonylamino]propanoic acid
CID 43361295
methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate
CID 43410348
1-(4-fluorophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
CID 32674270
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65221060
methyl 2-[(4-fluorophenyl)methylsulfonylamino]propanoate
CID 60715311
2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220733
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934
5-[(4-fluorophenyl)methylsulfonylamino]hexanoic acid
CID 82854872
N-(2-amino-2-methylpropyl)-1-(4-fluorophenyl)methanesulfonamide;hydrochloride
CID 119988176
2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid
CID 62478270

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid (CID 65220967) is 2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNS(=O)(=O)Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid?
The InChIKey is VXKMBRKYJUPUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-9(2)12(13(16)17)7-15-20(18,19)8-10-3-5-11(14)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid?
2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid has a molecular weight of 303.35 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).