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

C14H22FN3O2S — CID 106094809

IUPAC5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(F)cc1S(=O)(=O)NCC1CCCN1C
InChIInChI=1S/C14H22FN3O2S/c1-16-9-11-5-6-12(15)8-14(11)21(19,20)17-10-13-4-3-7-18(13)2/h5-6,8,13,16-17H,3-4,7,9-10H2,1-2H3
InChIKeyXFDHETQFPMOJHO-UHFFFAOYSA-N
MW315.41 g/mol
LogP0.92
Rot. Bonds6

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

5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 106094809) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID106094809
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(F)cc1S(=O)(=O)NCC1CCCN1C
InChIInChI=1S/C14H22FN3O2S/c1-16-9-11-5-6-12(15)8-14(11)21(19,20)17-10-13-4-3-7-18(13)2/h5-6,8,13,16-17H,3-4,7,9-10H2,1-2H3
InChIKeyXFDHETQFPMOJHO-UHFFFAOYSA-N
XLogP0.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 106094809) is 5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is CNCc1ccc(F)cc1S(=O)(=O)NCC1CCCN1C.
What is the InChIKey of 5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is XFDHETQFPMOJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-16-9-11-5-6-12(15)8-14(11)21(19,20)17-10-13-4-3-7-18(13)2/h5-6,8,13,16-17H,3-4,7,9-10H2,1-2H3.
What are the key properties of 5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106094809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).