3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid

C17H16FNO5S — CID 45466246

IUPAC3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(=O)c1cccc(S(=O)(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO5S/c1-11(20)13-3-2-4-15(9-13)25(23,24)19-16(10-17(21)22)12-5-7-14(18)8-6-12/h2-9,16,19H,10H2,1H3,(H,21,22)
InChIKeyOCEXAWFLLWRAHY-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.52
Rot. Bonds7

About 3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid

3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 45466246) has the molecular formula C17H16FNO5S and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
PubChem CID45466246
Molecular FormulaC17H16FNO5S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(=O)c1cccc(S(=O)(=O)NC(CC(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO5S/c1-11(20)13-3-2-4-15(9-13)25(23,24)19-16(10-17(21)22)12-5-7-14(18)8-6-12/h2-9,16,19H,10H2,1H3,(H,21,22)
InChIKeyOCEXAWFLLWRAHY-UHFFFAOYSA-N
XLogP2.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid (CID 45466246) is 3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid is CC(=O)c1cccc(S(=O)(=O)NC(CC(=O)O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is OCEXAWFLLWRAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5S/c1-11(20)13-3-2-4-15(9-13)25(23,24)19-16(10-17(21)22)12-5-7-14(18)8-6-12/h2-9,16,19H,10H2,1H3,(H,21,22).
What are the key properties of 3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid?
3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 365.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 45466246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).