5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline

C14H16FN3O2S — CID 61116180

IUPAC5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline
SMILESNc1cc(F)ccc1S(=O)(=O)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C14H16FN3O2S/c15-10-5-6-14(11(16)9-10)21(19,20)18-8-2-4-13(18)12-3-1-7-17-12/h1,3,5-7,9,13,17H,2,4,8,16H2
InChIKeyJLKAUIWWKSGIKX-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.26
Rot. Bonds3

About 5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline

5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline (PubChem CID 61116180) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline
PubChem CID61116180
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline
SMILESNc1cc(F)ccc1S(=O)(=O)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C14H16FN3O2S/c15-10-5-6-14(11(16)9-10)21(19,20)18-8-2-4-13(18)12-3-1-7-17-12/h1,3,5-7,9,13,17H,2,4,8,16H2
InChIKeyJLKAUIWWKSGIKX-UHFFFAOYSA-N
XLogP2.26
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline?
The IUPAC name of 5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline (CID 61116180) is 5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline.
What is the SMILES notation for 5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline?
The canonical SMILES for 5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline is Nc1cc(F)ccc1S(=O)(=O)N1CCCC1c1ccc[nH]1.
What is the InChIKey of 5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline?
The InChIKey is JLKAUIWWKSGIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c15-10-5-6-14(11(16)9-10)21(19,20)18-8-2-4-13(18)12-3-1-7-17-12/h1,3,5-7,9,13,17H,2,4,8,16H2.
What are the key properties of 5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline?
5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline has a molecular weight of 309.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonylaniline is sourced from PubChem (CID 61116180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).