5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

C12H18FN3O2S — CID 60855213

IUPAC5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2cc(N)ccc2F)C1
InChIInChI=1S/C12H18FN3O2S/c1-16-5-4-9(8-16)7-15-19(17,18)12-6-10(14)2-3-11(12)13/h2-3,6,9,15H,4-5,7-8,14H2,1H3
InChIKeyNGIZUVNLWRUMMI-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.64
Rot. Bonds4

About 5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 60855213) has the molecular formula C12H18FN3O2S and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID60855213
Molecular FormulaC12H18FN3O2S
Molecular Weight287.36 g/mol
Exact Mass287.11
IUPAC Name5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2cc(N)ccc2F)C1
InChIInChI=1S/C12H18FN3O2S/c1-16-5-4-9(8-16)7-15-19(17,18)12-6-10(14)2-3-11(12)13/h2-3,6,9,15H,4-5,7-8,14H2,1H3
InChIKeyNGIZUVNLWRUMMI-UHFFFAOYSA-N
XLogP0.64
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 65020700
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
CID 79177473
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60856568
2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927018
4-(aminomethyl)-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 106052902
5-amino-2-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzenesulfonamide
CID 65206688
5-amino-2-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 61110999
4-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60854923
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-sulfonamide
CID 103299286
2-(ethylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62145800

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 60855213) is 5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is CN1CCC(CNS(=O)(=O)c2cc(N)ccc2F)C1.
What is the InChIKey of 5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is NGIZUVNLWRUMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2S/c1-16-5-4-9(8-16)7-15-19(17,18)12-6-10(14)2-3-11(12)13/h2-3,6,9,15H,4-5,7-8,14H2,1H3.
What are the key properties of 5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 287.36 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 60855213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).