4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide

C9H11BrFNO4S — CID 171860667

IUPAC4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(O)C(O)CBr)c(F)c1
InChIInChI=1S/C9H11BrFNO4S/c10-4-8(13)9(14)6-2-1-5(3-7(6)11)17(12,15)16/h1-3,8-9,13-14H,4H2,(H2,12,15,16)
InChIKeyBPYYJVGAFMGJPQ-UHFFFAOYSA-N
MW328.16 g/mol
LogP0.26
Rot. Bonds4

About 4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide

4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide (PubChem CID 171860667) has the molecular formula C9H11BrFNO4S and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide
PubChem CID171860667
Molecular FormulaC9H11BrFNO4S
Molecular Weight328.16 g/mol
Exact Mass326.96
IUPAC Name4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(O)C(O)CBr)c(F)c1
InChIInChI=1S/C9H11BrFNO4S/c10-4-8(13)9(14)6-2-1-5(3-7(6)11)17(12,15)16/h1-3,8-9,13-14H,4H2,(H2,12,15,16)
InChIKeyBPYYJVGAFMGJPQ-UHFFFAOYSA-N
XLogP0.26
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-1-hydroxyethyl)-4-fluorobenzenesulfonamide
CID 15383361
4-ethoxy-3-fluorobenzenesulfonamide
CID 43164444
4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
CID 171860298
2-fluoro-4-sulfamoylbenzenesulfonic acid
CID 174894500
2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264
4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide
CID 106287531
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzenesulfonamide
CID 107849521
3-amino-1-(2-fluoro-4-methylsulfonylphenyl)propan-1-ol
CID 84803337
2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid
CID 171860563
4-[1-[(1-cyclopentyl-2-hydroxyethyl)amino]ethyl]-3-fluorobenzenesulfonamide
CID 136559017
4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide
CID 170466747
3-fluoro-4-(2-methylpropanoyl)benzenesulfonamide
CID 70968674

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide (CID 171860667) is 4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(C(O)C(O)CBr)c(F)c1.
What is the InChIKey of 4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide?
The InChIKey is BPYYJVGAFMGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO4S/c10-4-8(13)9(14)6-2-1-5(3-7(6)11)17(12,15)16/h1-3,8-9,13-14H,4H2,(H2,12,15,16).
What are the key properties of 4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide?
4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide has a molecular weight of 328.16 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 171860667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).