methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate

C15H14FNO4S — CID 805815

IUPACmethyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate
SMILESCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14FNO4S/c1-21-15(18)11-17(13-9-7-12(16)8-10-13)22(19,20)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyYJRWFMTYVPFTHY-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.19
Rot. Bonds5

About methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate

methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate (PubChem CID 805815) has the molecular formula C15H14FNO4S and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate
PubChem CID805815
Molecular FormulaC15H14FNO4S
Molecular Weight323.35 g/mol
Exact Mass323.06
IUPAC Namemethyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate
SMILESCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14FNO4S/c1-21-15(18)11-17(13-9-7-12(16)8-10-13)22(19,20)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyYJRWFMTYVPFTHY-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate?
The IUPAC name of methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate (CID 805815) is methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate.
What is the SMILES notation for methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate?
The canonical SMILES for methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate is COC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate?
The InChIKey is YJRWFMTYVPFTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-21-15(18)11-17(13-9-7-12(16)8-10-13)22(19,20)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[N-(benzenesulfonyl)-4-fluoroanilino]acetate?
methyl 2-[N-(benzenesulfonyl)-4-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)-4-fluoroanilino]acetate is sourced from PubChem (CID 805815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).