4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid

C13H18FNO4S — CID 60829440

IUPAC4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO4S/c1-10(2)15(9-3-4-13(16)17)20(18,19)12-7-5-11(14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyXQJPXEIVDRJGHD-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.09
Rot. Bonds7

About 4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 60829440) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID60829440
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO4S/c1-10(2)15(9-3-4-13(16)17)20(18,19)12-7-5-11(14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyXQJPXEIVDRJGHD-UHFFFAOYSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015
3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829836
N-ethyl-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43453699
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60828454
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829438
3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
CID 60971330

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid (CID 60829440) is 4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is XQJPXEIVDRJGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-10(2)15(9-3-4-13(16)17)20(18,19)12-7-5-11(14)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 303.35 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60829440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).