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

C12H16BrFN2O2S — CID 54927018

IUPAC2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C12H16BrFN2O2S/c1-16-5-4-9(8-16)7-15-19(17,18)12-3-2-10(14)6-11(12)13/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyYQYFIWCCUANIAS-UHFFFAOYSA-N
MW351.24 g/mol
LogP1.82
Rot. Bonds4

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

2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 54927018) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID54927018
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C12H16BrFN2O2S/c1-16-5-4-9(8-16)7-15-19(17,18)12-3-2-10(14)6-11(12)13/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyYQYFIWCCUANIAS-UHFFFAOYSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
CID 79177473
5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60855213
5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 65020700
2-bromo-4-fluoro-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide
CID 63420657
2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide
CID 55101027
2-bromo-4-fluoro-N-[(2-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 64913293
2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 52909919
4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110413676
2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60856568
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-sulfonamide
CID 103299286
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
1-(2-bromo-4-fluorophenyl)sulfonyl-3-propylpyrrolidine
CID 112695935

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 54927018) is 2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is CN1CCC(CNS(=O)(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of 2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is YQYFIWCCUANIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-16-5-4-9(8-16)7-15-19(17,18)12-3-2-10(14)6-11(12)13/h2-3,6,9,15H,4-5,7-8H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 351.24 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 54927018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).