2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide

C22H24FN3O3S — CID 144626965

IUPAC2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide
SMILESCNCc1cc(-c2ccccc2F)n(Sc2cccc(OCC(=O)NCCO)c2)c1
InChIInChI=1S/C22H24FN3O3S/c1-24-13-16-11-21(19-7-2-3-8-20(19)23)26(14-16)30-18-6-4-5-17(12-18)29-15-22(28)25-9-10-27/h2-8,11-12,14,24,27H,9-10,13,15H2,1H3,(H,25,28)
InChIKeyVOUMZPOEGSIDBQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.06
Rot. Bonds10

About 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide

2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide (PubChem CID 144626965) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide
PubChem CID144626965
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide
SMILESCNCc1cc(-c2ccccc2F)n(Sc2cccc(OCC(=O)NCCO)c2)c1
InChIInChI=1S/C22H24FN3O3S/c1-24-13-16-11-21(19-7-2-3-8-20(19)23)26(14-16)30-18-6-4-5-17(12-18)29-15-22(28)25-9-10-27/h2-8,11-12,14,24,27H,9-10,13,15H2,1H3,(H,25,28)
InChIKeyVOUMZPOEGSIDBQ-UHFFFAOYSA-N
XLogP3.06
TPSA75.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
2-[3-(methylaminomethyl)phenoxy]-N-propylacetamide
CID 43278288
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168926
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
N-[2-(3,4-difluorophenyl)ethyl]-2-(3-fluorophenoxy)acetamide
CID 110788271
N-(2-hydroxyethyl)-2-(4-methylsulfanylphenoxy)acetamide
CID 63648820
2-(3-fluorophenoxy)-N-pentylacetamide
CID 110756252
N-[(4-ethylsulfanylphenyl)methyl]-2-(3-fluorophenoxy)acetamide
CID 110784568
N-benzyl-3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 9253229
2-[3-(hydroxymethyl)phenoxy]-N-propylacetamide
CID 28561994
2-(3-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119431591
2-(3-fluorophenoxy)-N-(3-methoxypropyl)acetamide
CID 60626010

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide (CID 144626965) is 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide is CNCc1cc(-c2ccccc2F)n(Sc2cccc(OCC(=O)NCCO)c2)c1.
What is the InChIKey of 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide?
The InChIKey is VOUMZPOEGSIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-24-13-16-11-21(19-7-2-3-8-20(19)23)26(14-16)30-18-6-4-5-17(12-18)29-15-22(28)25-9-10-27/h2-8,11-12,14,24,27H,9-10,13,15H2,1H3,(H,25,28).
What are the key properties of 2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide?
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide has a molecular weight of 429.52 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 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]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 144626965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).