2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide

C20H20FN3O4S — CID 74762996

IUPAC2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(N)=O)c2)c1
InChIInChI=1S/C20H20FN3O4S/c1-23-11-14-9-19(17-7-2-3-8-18(17)21)24(12-14)29(26,27)16-6-4-5-15(10-16)28-13-20(22)25/h2-10,12,23H,11,13H2,1H3,(H2,22,25)
InChIKeyILQHTGVKOLXMAS-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.11
Rot. Bonds8

About 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide

2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide (PubChem CID 74762996) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
PubChem CID74762996
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(N)=O)c2)c1
InChIInChI=1S/C20H20FN3O4S/c1-23-11-14-9-19(17-7-2-3-8-18(17)21)24(12-14)29(26,27)16-6-4-5-15(10-16)28-13-20(22)25/h2-10,12,23H,11,13H2,1H3,(H2,22,25)
InChIKeyILQHTGVKOLXMAS-UHFFFAOYSA-N
XLogP2.11
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide?
The IUPAC name of 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide (CID 74762996) is 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide.
What is the SMILES notation for 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide?
The canonical SMILES for 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(N)=O)c2)c1.
What is the InChIKey of 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide?
The InChIKey is ILQHTGVKOLXMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-23-11-14-9-19(17-7-2-3-8-18(17)21)24(12-14)29(26,27)16-6-4-5-15(10-16)28-13-20(22)25/h2-10,12,23H,11,13H2,1H3,(H2,22,25).
What are the key properties of 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide?
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide has a molecular weight of 417.46 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide is sourced from PubChem (CID 74762996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).