2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid

C15H14FNO4S — CID 757559

IUPAC2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14FNO4S/c16-13-6-8-14(9-7-13)22(20,21)17(11-15(18)19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
InChIKeyOQXQBWVHJYAKHO-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.10
Rot. Bonds6

About 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid

2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid (PubChem CID 757559) has the molecular formula C15H14FNO4S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid
PubChem CID757559
Molecular FormulaC15H14FNO4S
Molecular Weight323.34 g/mol
Exact Mass323.06
IUPAC Name2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14FNO4S/c16-13-6-8-14(9-7-13)22(20,21)17(11-15(18)19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
InChIKeyOQXQBWVHJYAKHO-UHFFFAOYSA-N
XLogP2.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid (CID 757559) is 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid is O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid?
The InChIKey is OQXQBWVHJYAKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c16-13-6-8-14(9-7-13)22(20,21)17(11-15(18)19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19).
What are the key properties of 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid?
2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid has a molecular weight of 323.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 757559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).