5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

C10H13BrFNO3S — CID 118470287

IUPAC5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1cc(F)c(S(=O)(=O)NCCCO)cc1Br
InChIInChI=1S/C10H13BrFNO3S/c1-7-5-9(12)10(6-8(7)11)17(15,16)13-3-2-4-14/h5-6,13-14H,2-4H2,1H3
InChIKeyIHDBKGDHYAVWLF-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.56
Rot. Bonds5

About 5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide

5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (PubChem CID 118470287) has the molecular formula C10H13BrFNO3S and a molecular weight of 326.19 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
PubChem CID118470287
Molecular FormulaC10H13BrFNO3S
Molecular Weight326.19 g/mol
Exact Mass324.98
IUPAC Name5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
SMILESCc1cc(F)c(S(=O)(=O)NCCCO)cc1Br
InChIInChI=1S/C10H13BrFNO3S/c1-7-5-9(12)10(6-8(7)11)17(15,16)13-3-2-4-14/h5-6,13-14H,2-4H2,1H3
InChIKeyIHDBKGDHYAVWLF-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Butyl 3-bromo-4-methylbenzenesulfonamide
CID 7213297
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
5-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 71911226
N-(2-aminoethyl)-3-bromo-4-methylbenzenesulfonamide
CID 86780580
N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide
CID 86780588
3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 68754606
5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
CID 118469781
5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470523
3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide
CID 118470734
3-bromo-5-fluoro-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 132260761
4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
CID 137499812
4-bromo-2-fluoro-N-(2-hydroxyethyl)-5-methylbenzenesulfinamide
CID 137511022

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (CID 118470287) is 5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is Cc1cc(F)c(S(=O)(=O)NCCCO)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
The InChIKey is IHDBKGDHYAVWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO3S/c1-7-5-9(12)10(6-8(7)11)17(15,16)13-3-2-4-14/h5-6,13-14H,2-4H2,1H3.
What are the key properties of 5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide?
5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide has a molecular weight of 326.19 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).