5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

C12H18BrFN2O3S — CID 116530284

IUPAC5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C12H18BrFN2O3S/c1-3-12(4-2,7-17)16-20(18,19)11-6-10(15)8(13)5-9(11)14/h5-6,16-17H,3-4,7,15H2,1-2H3
InChIKeyGWICBBWMSPUMGZ-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.00
Rot. Bonds6

About 5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide

5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (PubChem CID 116530284) has the molecular formula C12H18BrFN2O3S and a molecular weight of 369.26 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
PubChem CID116530284
Molecular FormulaC12H18BrFN2O3S
Molecular Weight369.26 g/mol
Exact Mass368.02
IUPAC Name5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
SMILESCCC(CC)(CO)NS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C12H18BrFN2O3S/c1-3-12(4-2,7-17)16-20(18,19)11-6-10(15)8(13)5-9(11)14/h5-6,16-17H,3-4,7,15H2,1-2H3
InChIKeyGWICBBWMSPUMGZ-UHFFFAOYSA-N
XLogP2.00
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864446
4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62525141
4-amino-2,6-dibromo-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62523961
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
4-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzenesulfonamide
CID 107843632
3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
CID 62518923
5-amino-2,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 43498653
5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116529842
2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107866862
5-amino-4-bromo-N-(4-ethylphenyl)-2-fluorobenzenesulfonamide
CID 116529396
5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864496
5-amino-4-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 104889698

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide (CID 116530284) is 5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is CCC(CC)(CO)NS(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
The InChIKey is GWICBBWMSPUMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2O3S/c1-3-12(4-2,7-17)16-20(18,19)11-6-10(15)8(13)5-9(11)14/h5-6,16-17H,3-4,7,15H2,1-2H3.
What are the key properties of 5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide has a molecular weight of 369.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 116530284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).