1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol

C12H17FN2O3S — CID 112623983

IUPAC1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(S(=O)(=O)c2c(N)cccc2F)C1
InChIInChI=1S/C12H17FN2O3S/c1-8(16)9-5-6-15(7-9)19(17,18)12-10(13)3-2-4-11(12)14/h2-4,8-9,16H,5-7,14H2,1H3
InChIKeyJESJDXDMUHBCRY-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.80
Rot. Bonds3

About 1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol

1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol (PubChem CID 112623983) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
PubChem CID112623983
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(S(=O)(=O)c2c(N)cccc2F)C1
InChIInChI=1S/C12H17FN2O3S/c1-8(16)9-5-6-15(7-9)19(17,18)12-10(13)3-2-4-11(12)14/h2-4,8-9,16H,5-7,14H2,1H3
InChIKeyJESJDXDMUHBCRY-UHFFFAOYSA-N
XLogP0.80
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol (CID 112623983) is 1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol is CC(O)C1CCN(S(=O)(=O)c2c(N)cccc2F)C1.
What is the InChIKey of 1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The InChIKey is JESJDXDMUHBCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8(16)9-5-6-15(7-9)19(17,18)12-10(13)3-2-4-11(12)14/h2-4,8-9,16H,5-7,14H2,1H3.
What are the key properties of 1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol?
1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol has a molecular weight of 288.34 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-6-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 112623983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).