4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide

C13H19BrFNO3S — CID 104919595

IUPAC4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNO3S/c1-10(2)19-8-4-3-7-16-20(17,18)13-6-5-11(14)9-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeySFMXGEVERKEADQ-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.07
Rot. Bonds8

About 4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide

4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide (PubChem CID 104919595) has the molecular formula C13H19BrFNO3S and a molecular weight of 368.27 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
PubChem CID104919595
Molecular FormulaC13H19BrFNO3S
Molecular Weight368.27 g/mol
Exact Mass367.03
IUPAC Name4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNO3S/c1-10(2)19-8-4-3-7-16-20(17,18)13-6-5-11(14)9-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeySFMXGEVERKEADQ-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 33143864
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
4-bromo-2-fluoro-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707308
4-bromo-2-fluoro-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 104919371
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 116528205
4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide
CID 114171196
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine
CID 102613420
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide (CID 104919595) is 4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide is CC(C)OCCCCNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The InChIKey is SFMXGEVERKEADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO3S/c1-10(2)19-8-4-3-7-16-20(17,18)13-6-5-11(14)9-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3.
What are the key properties of 4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide has a molecular weight of 368.27 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide is sourced from PubChem (CID 104919595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).