2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid

C14H12FNO4S — CID 846816

IUPAC2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid
SMILESO=C(O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12FNO4S/c15-12-8-4-5-9-13(12)16(10-14(17)18)21(19,20)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
InChIKeyCEWNGHCLOILHLU-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.11
Rot. Bonds5

About 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid

2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid (PubChem CID 846816) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid
PubChem CID846816
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid
SMILESO=C(O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H12FNO4S/c15-12-8-4-5-9-13(12)16(10-14(17)18)21(19,20)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
InChIKeyCEWNGHCLOILHLU-UHFFFAOYSA-N
XLogP2.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid (CID 846816) is 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid is O=C(O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid?
The InChIKey is CEWNGHCLOILHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c15-12-8-4-5-9-13(12)16(10-14(17)18)21(19,20)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18).
What are the key properties of 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid?
2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid has a molecular weight of 309.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetic acid is sourced from PubChem (CID 846816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).