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

C18H17FN2O3S — CID 90168780

IUPAC3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(O)c2)c1
InChIInChI=1S/C18H17FN2O3S/c1-20-11-13-9-18(16-7-2-3-8-17(16)19)21(12-13)25(23,24)15-6-4-5-14(22)10-15/h2-10,12,20,22H,11H2,1H3
InChIKeyDXQPIHIXJKAMDP-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.96
Rot. Bonds5

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

3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol (PubChem CID 90168780) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
PubChem CID90168780
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(O)c2)c1
InChIInChI=1S/C18H17FN2O3S/c1-20-11-13-9-18(16-7-2-3-8-17(16)19)21(12-13)25(23,24)15-6-4-5-14(22)10-15/h2-10,12,20,22H,11H2,1H3
InChIKeyDXQPIHIXJKAMDP-UHFFFAOYSA-N
XLogP2.96
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol?
The IUPAC name of 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol (CID 90168780) is 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol?
The canonical SMILES for 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(O)c2)c1.
What is the InChIKey of 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol?
The InChIKey is DXQPIHIXJKAMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-20-11-13-9-18(16-7-2-3-8-17(16)19)21(12-13)25(23,24)15-6-4-5-14(22)10-15/h2-10,12,20,22H,11H2,1H3.
What are the key properties of 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol?
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol has a molecular weight of 360.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol is sourced from PubChem (CID 90168780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).