4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

C13H19FN2O3S — CID 106022558

IUPAC4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CNS(=O)(=O)c1ccc(F)c(CO)c1
InChIInChI=1S/C13H19FN2O3S/c1-16-6-2-3-11(16)8-15-20(18,19)12-4-5-13(14)10(7-12)9-17/h4-5,7,11,15,17H,2-3,6,8-9H2,1H3
InChIKeyRQLAZMPBIQIULN-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.69
Rot. Bonds5

About 4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 106022558) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID106022558
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CNS(=O)(=O)c1ccc(F)c(CO)c1
InChIInChI=1S/C13H19FN2O3S/c1-16-6-2-3-11(16)8-15-20(18,19)12-4-5-13(14)10(7-12)9-17/h4-5,7,11,15,17H,2-3,6,8-9H2,1H3
InChIKeyRQLAZMPBIQIULN-UHFFFAOYSA-N
XLogP0.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022553
5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022590
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106094827
3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022630
4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106833161
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115329954
4-bromo-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 103270066
1-[3-(hydroxymethyl)phenyl]-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 106022671
5-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-2-sulfonamide
CID 114137985
5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106094809
5-(hydroxymethyl)-4-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-2-sulfonamide
CID 106022534
1-ethyl-4-[(1-methylpyrrolidin-2-yl)methylsulfamoyl]pyrrole-2-carboxylic acid
CID 106019286

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 106022558) is 4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is CN1CCCC1CNS(=O)(=O)c1ccc(F)c(CO)c1.
What is the InChIKey of 4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is RQLAZMPBIQIULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-16-6-2-3-11(16)8-15-20(18,19)12-4-5-13(14)10(7-12)9-17/h4-5,7,11,15,17H,2-3,6,8-9H2,1H3.
What are the key properties of 4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106022558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).