3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide

C13H20FN3O2S — CID 43096474

IUPAC3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H20FN3O2S/c1-2-17-7-3-4-10(17)9-16-20(18,19)11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,2-4,7,9,15H2,1H3
InChIKeyNTPYAQPXEBUVTJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.17
Rot. Bonds5

About 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide

3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 43096474) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID43096474
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H20FN3O2S/c1-2-17-7-3-4-10(17)9-16-20(18,19)11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,2-4,7,9,15H2,1H3
InChIKeyNTPYAQPXEBUVTJ-UHFFFAOYSA-N
XLogP1.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.17
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 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide (CID 43096474) is 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide is CCN1CCCC1CNS(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is NTPYAQPXEBUVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-2-17-7-3-4-10(17)9-16-20(18,19)11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,2-4,7,9,15H2,1H3.
What are the key properties of 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide?
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 301.39 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 43096474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).