3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid

C13H18FNO4S — CID 119911146

IUPAC3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid
SMILESCN(CCCS(=O)(=O)c1ccc(F)cc1)CCC(=O)O
InChIInChI=1S/C13H18FNO4S/c1-15(9-7-13(16)17)8-2-10-20(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyDQYPKFSKENIEAD-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.40
Rot. Bonds8

About 3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid

3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid (PubChem CID 119911146) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid
PubChem CID119911146
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid
SMILESCN(CCCS(=O)(=O)c1ccc(F)cc1)CCC(=O)O
InChIInChI=1S/C13H18FNO4S/c1-15(9-7-13(16)17)8-2-10-20(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyDQYPKFSKENIEAD-UHFFFAOYSA-N
XLogP1.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(aminomethyl)phenyl]sulfonyl-N-[3-[4-(aminomethyl)phenyl]sulfonylpropyl]-N-methylpropan-1-amine
CID 70313018
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid
CID 120613630
1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one
CID 79849841
5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid
CID 123168445
6-[(4-fluorophenyl)methyl-methylamino]hexan-2-one
CID 62029803
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
4-[4-anilinobutyl(methyl)amino]butanoic acid
CID 141217788
3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid
CID 119362413
2-[3-(4-chlorophenyl)sulfonylpropyl-methylamino]acetamide
CID 47446513
3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid
CID 110496389
3-(4-fluorophenyl)sulfonyl-N-(4-methylpiperazin-1-yl)propanamide
CID 9205248

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid (CID 119911146) is 3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid is CN(CCCS(=O)(=O)c1ccc(F)cc1)CCC(=O)O.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid?
The InChIKey is DQYPKFSKENIEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-15(9-7-13(16)17)8-2-10-20(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid?
3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid has a molecular weight of 303.35 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid is sourced from PubChem (CID 119911146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).