2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride

C17H20Cl2FN3O2S — CID 22028182

IUPAC2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride
SMILESCN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21.Cl.Cl
InChIInChI=1S/C17H18FN3O2S.2ClH/c1-20(2)9-10-21-12-16(15-7-4-8-19-17(15)21)24(22,23)14-6-3-5-13(18)11-14;;/h3-8,11-12H,9-10H2,1-2H3;2*1H
InChIKeyBAOHMLBVCLITHA-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.41
Rot. Bonds5

About 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride

2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride (PubChem CID 22028182) has the molecular formula C17H20Cl2FN3O2S and a molecular weight of 420.34 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride
PubChem CID22028182
Molecular FormulaC17H20Cl2FN3O2S
Molecular Weight420.34 g/mol
Exact Mass419.06
IUPAC Name2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride
SMILESCN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21.Cl.Cl
InChIInChI=1S/C17H18FN3O2S.2ClH/c1-20(2)9-10-21-12-16(15-7-4-8-19-17(15)21)24(22,23)14-6-3-5-13(18)11-14;;/h3-8,11-12H,9-10H2,1-2H3;2*1H
InChIKeyBAOHMLBVCLITHA-UHFFFAOYSA-N
XLogP3.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride?
The IUPAC name of 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride (CID 22028182) is 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride.
What is the SMILES notation for 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride?
The canonical SMILES for 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride is CN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21.Cl.Cl.
What is the InChIKey of 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride?
The InChIKey is BAOHMLBVCLITHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S.2ClH/c1-20(2)9-10-21-12-16(15-7-4-8-19-17(15)21)24(22,23)14-6-3-5-13(18)11-14;;/h3-8,11-12H,9-10H2,1-2H3;2*1H.
What are the key properties of 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride?
2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride has a molecular weight of 420.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylethanamine;dihydrochloride is sourced from PubChem (CID 22028182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).