3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid

C17H18FNO4S — CID 23798027

IUPAC3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2F)cc1
InChIInChI=1S/C17H18FNO4S/c1-13-6-8-15(9-7-13)24(22,23)19(11-10-17(20)21)12-14-4-2-3-5-16(14)18/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyCCPGEPCIAUVBJQ-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.80
Rot. Bonds7

About 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid

3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 23798027) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID23798027
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2F)cc1
InChIInChI=1S/C17H18FNO4S/c1-13-6-8-15(9-7-13)24(22,23)19(11-10-17(20)21)12-14-4-2-3-5-16(14)18/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyCCPGEPCIAUVBJQ-UHFFFAOYSA-N
XLogP2.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid (CID 23798027) is 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N(CCC(=O)O)Cc2ccccc2F)cc1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is CCPGEPCIAUVBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-13-6-8-15(9-7-13)24(22,23)19(11-10-17(20)21)12-14-4-2-3-5-16(14)18/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 23798027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).