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

C13H20FN3O2S — CID 43255445

IUPAC5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C13H20FN3O2S/c1-2-17-7-3-4-11(17)9-16-20(18,19)13-8-10(15)5-6-12(13)14/h5-6,8,11,16H,2-4,7,9,15H2,1H3
InChIKeyLOZJFUBCXJFSLU-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.17
Rot. Bonds5

About 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide

5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide (PubChem CID 43255445) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide
PubChem CID43255445
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C13H20FN3O2S/c1-2-17-7-3-4-11(17)9-16-20(18,19)13-8-10(15)5-6-12(13)14/h5-6,8,11,16H,2-4,7,9,15H2,1H3
InChIKeyLOZJFUBCXJFSLU-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 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide (CID 43255445) is 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide is CCN1CCCC1CNS(=O)(=O)c1cc(N)ccc1F.
What is the InChIKey of 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide?
The InChIKey is LOZJFUBCXJFSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-2-17-7-3-4-11(17)9-16-20(18,19)13-8-10(15)5-6-12(13)14/h5-6,8,11,16H,2-4,7,9,15H2,1H3.
What are the key properties of 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide?
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-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 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 43255445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).