methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate

C16H16FNO4S — CID 2993744

IUPACmethyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-22-16(19)12-18(11-13-5-3-2-4-6-13)23(20,21)15-9-7-14(17)8-10-15/h2-10H,11-12H2,1H3
InChIKeyTZTAVWBQQUOGMR-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.19
Rot. Bonds6

About methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate

methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate (PubChem CID 2993744) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate
PubChem CID2993744
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Namemethyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-22-16(19)12-18(11-13-5-3-2-4-6-13)23(20,21)15-9-7-14(17)8-10-15/h2-10H,11-12H2,1H3
InChIKeyTZTAVWBQQUOGMR-UHFFFAOYSA-N
XLogP2.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
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-[benzyl-(4-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate (CID 2993744) is methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate is COC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate?
The InChIKey is TZTAVWBQQUOGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-22-16(19)12-18(11-13-5-3-2-4-6-13)23(20,21)15-9-7-14(17)8-10-15/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate?
methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate has a molecular weight of 337.37 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(4-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2993744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).