2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid

C11H14FNO4S — CID 54947169

IUPAC2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C11H14FNO4S/c1-8(11(14)15)18(16,17)13(2)7-9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyHTELLHOYCBDZMH-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.06
Rot. Bonds5

About 2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid

2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid (PubChem CID 54947169) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid
PubChem CID54947169
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C11H14FNO4S/c1-8(11(14)15)18(16,17)13(2)7-9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyHTELLHOYCBDZMH-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(4-fluorobenzyl)-N-(methylsulfonyl)glycine
CID 308231
3-[(2-Fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
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2-[(3-Fluorophenyl)methylsulfonyl-methylamino]acetic acid
CID 19837741
3-[[4-(Trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
CID 62881647
N-[(2-fluoro-5-trimethylstannylphenyl)methyl]-N-methylethanesulfonamide
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3-[3-Fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid
CID 123569085
Benzyl(trimethyl)azanium;2,2-difluoro-2-sulfoacetate
CID 140317953
Benzyl(trimethyl)azanium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate
CID 176084951

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid (CID 54947169) is 2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid?
The InChIKey is HTELLHOYCBDZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-8(11(14)15)18(16,17)13(2)7-9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid?
2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 54947169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).