3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine

C22H26FN3O3S — CID 134166389

IUPAC3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1cccc(S(=O)(=O)n2cc(CNC)cc2-c2ccccc2F)c1
InChIInChI=1S/C22H26FN3O3S/c1-24-11-6-12-29-18-7-5-8-19(14-18)30(27,28)26-16-17(15-25-2)13-22(26)20-9-3-4-10-21(20)23/h3-5,7-10,13-14,16,24-25H,6,11-12,15H2,1-2H3
InChIKeyCJXDOXQXJZQOCP-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.24
Rot. Bonds10

About 3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine

3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine (PubChem CID 134166389) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
PubChem CID134166389
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1cccc(S(=O)(=O)n2cc(CNC)cc2-c2ccccc2F)c1
InChIInChI=1S/C22H26FN3O3S/c1-24-11-6-12-29-18-7-5-8-19(14-18)30(27,28)26-16-17(15-25-2)13-22(26)20-9-3-4-10-21(20)23/h3-5,7-10,13-14,16,24-25H,6,11-12,15H2,1-2H3
InChIKeyCJXDOXQXJZQOCP-UHFFFAOYSA-N
XLogP3.24
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine (CID 134166389) is 3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine is CNCCCOc1cccc(S(=O)(=O)n2cc(CNC)cc2-c2ccccc2F)c1.
What is the InChIKey of 3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine?
The InChIKey is CJXDOXQXJZQOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-24-11-6-12-29-18-7-5-8-19(14-18)30(27,28)26-16-17(15-25-2)13-22(26)20-9-3-4-10-21(20)23/h3-5,7-10,13-14,16,24-25H,6,11-12,15H2,1-2H3.
What are the key properties of 3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine?
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine has a molecular weight of 431.53 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 134166389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).