5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline

C12H17FN2O2S — CID 114015319

IUPAC5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline
SMILESNc1cc(F)ccc1S(=O)(=O)CCN1CCCC1
InChIInChI=1S/C12H17FN2O2S/c13-10-3-4-12(11(14)9-10)18(16,17)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2
InChIKeyLBGDCKHOCDOWTO-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.28
Rot. Bonds4

About 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline

5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline (PubChem CID 114015319) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline
PubChem CID114015319
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline
SMILESNc1cc(F)ccc1S(=O)(=O)CCN1CCCC1
InChIInChI=1S/C12H17FN2O2S/c13-10-3-4-12(11(14)9-10)18(16,17)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2
InChIKeyLBGDCKHOCDOWTO-UHFFFAOYSA-N
XLogP1.28
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline?
The IUPAC name of 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline (CID 114015319) is 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline.
What is the SMILES notation for 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline?
The canonical SMILES for 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline is Nc1cc(F)ccc1S(=O)(=O)CCN1CCCC1.
What is the InChIKey of 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline?
The InChIKey is LBGDCKHOCDOWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c13-10-3-4-12(11(14)9-10)18(16,17)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2.
What are the key properties of 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline?
5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline has a molecular weight of 272.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline is sourced from PubChem (CID 114015319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).