3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid

C17H17F2NO4S — CID 23959599

IUPAC3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid
SMILESCc1cc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2F)ccc1F
InChIInChI=1S/C17H17F2NO4S/c1-12-10-14(6-7-15(12)18)25(23,24)20(9-8-17(21)22)11-13-4-2-3-5-16(13)19/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyVAEHZWPIDNVSKJ-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.94
Rot. Bonds7

About 3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid

3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 23959599) has the molecular formula C17H17F2NO4S and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid
PubChem CID23959599
Molecular FormulaC17H17F2NO4S
Molecular Weight369.39 g/mol
Exact Mass369.08
IUPAC Name3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid
SMILESCc1cc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2F)ccc1F
InChIInChI=1S/C17H17F2NO4S/c1-12-10-14(6-7-15(12)18)25(23,24)20(9-8-17(21)22)11-13-4-2-3-5-16(13)19/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyVAEHZWPIDNVSKJ-UHFFFAOYSA-N
XLogP2.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid (CID 23959599) is 3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid is Cc1cc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2F)ccc1F.
What is the InChIKey of 3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is VAEHZWPIDNVSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO4S/c1-12-10-14(6-7-15(12)18)25(23,24)20(9-8-17(21)22)11-13-4-2-3-5-16(13)19/h2-7,10H,8-9,11H2,1H3,(H,21,22).
What are the key properties of 3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid?
3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 369.39 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23959599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).