1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine

C23H27FN2O4S — CID 118674029

IUPAC1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine
SMILESCOCCOCC(N)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H27FN2O4S/c1-16-21(22(25)15-30-13-12-29-2)14-23(26(16)19-8-6-18(24)7-9-19)17-4-10-20(11-5-17)31(3,27)28/h4-11,14,22H,12-13,15,25H2,1-3H3
InChIKeyHYCABLWUSOKOSB-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.66
Rot. Bonds9

About 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine

1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine (PubChem CID 118674029) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine
PubChem CID118674029
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC Name1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine
SMILESCOCCOCC(N)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H27FN2O4S/c1-16-21(22(25)15-30-13-12-29-2)14-23(26(16)19-8-6-18(24)7-9-19)17-4-10-20(11-5-17)31(3,27)28/h4-11,14,22H,12-13,15,25H2,1-3H3
InChIKeyHYCABLWUSOKOSB-UHFFFAOYSA-N
XLogP3.66
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate
CID 66695911
2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite
CID 123921078
3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 10816219
2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate
CID 56929489
4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
CID 68803049
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfonylethyl)pyrrole
CID 155532119
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole
CID 155521151
3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 10504537
N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide
CID 24899463
2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]propanoic acid
CID 66696045
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 140610855

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine?
The IUPAC name of 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine (CID 118674029) is 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine is COCCOCC(N)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine?
The InChIKey is HYCABLWUSOKOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-16-21(22(25)15-30-13-12-29-2)14-23(26(16)19-8-6-18(24)7-9-19)17-4-10-20(11-5-17)31(3,27)28/h4-11,14,22H,12-13,15,25H2,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine?
1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine has a molecular weight of 446.54 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine is sourced from PubChem (CID 118674029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).