4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

C13H20FN3O2S — CID 106052530

IUPAC4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC2CCN(C)C2)ccc1F
InChIInChI=1S/C13H20FN3O2S/c1-15-8-10-7-12(3-4-13(10)14)20(18,19)16-11-5-6-17(2)9-11/h3-4,7,11,15-16H,5-6,8-9H2,1-2H3
InChIKeySKNKUDBQYIMHHZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.53
Rot. Bonds5

About 4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (PubChem CID 106052530) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
PubChem CID106052530
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC2CCN(C)C2)ccc1F
InChIInChI=1S/C13H20FN3O2S/c1-15-8-10-7-12(3-4-13(10)14)20(18,19)16-11-5-6-17(2)9-11/h3-4,7,11,15-16H,5-6,8-9H2,1-2H3
InChIKeySKNKUDBQYIMHHZ-UHFFFAOYSA-N
XLogP0.53
TPSA61.44 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 ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106059838
4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052280
4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949736
1-methyl-N-(1-methylpyrrolidin-3-yl)-2-oxo-3H-indole-5-sulfonamide
CID 110737671
4-(1-hydroxyethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465004
4-[1-(methylamino)ethyl]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465032
3-amino-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949568
3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 114279731
4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 106063003
4-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)thiophene-2-sulfonamide
CID 114140871
2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79186151
4-fluoro-3-(methylaminomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089946

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (CID 106052530) is 4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NC2CCN(C)C2)ccc1F.
What is the InChIKey of 4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is SKNKUDBQYIMHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-15-8-10-7-12(3-4-13(10)14)20(18,19)16-11-5-6-17(2)9-11/h3-4,7,11,15-16H,5-6,8-9H2,1-2H3.
What are the key properties of 4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 301.39 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106052530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).