methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate

C15H14FNO4S — CID 846475

IUPACmethyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
SMILESCOC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14FNO4S/c1-21-15(18)11-17(14-10-6-5-9-13(14)16)22(19,20)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyJYPSHHKBKWFMSW-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.19
Rot. Bonds5

About methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate

methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate (PubChem CID 846475) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
PubChem CID846475
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC Namemethyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
SMILESCOC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14FNO4S/c1-21-15(18)11-17(14-10-6-5-9-13(14)16)22(19,20)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyJYPSHHKBKWFMSW-UHFFFAOYSA-N
XLogP2.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate?
The IUPAC name of methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate (CID 846475) is methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate.
What is the SMILES notation for methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate?
The canonical SMILES for methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate is COC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate?
The InChIKey is JYPSHHKBKWFMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-21-15(18)11-17(14-10-6-5-9-13(14)16)22(19,20)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate?
methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate has a molecular weight of 323.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate is sourced from PubChem (CID 846475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).