4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide

C12H17BrFNO2S2 — CID 104922244

IUPAC4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
SMILESCSCCCCCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO2S2/c1-18-8-4-2-3-7-15-19(16,17)12-6-5-10(13)9-11(12)14/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyOKXDPCUHCIYVFJ-UHFFFAOYSA-N
MW370.31 g/mol
LogP3.40
Rot. Bonds8

About 4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide

4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide (PubChem CID 104922244) has the molecular formula C12H17BrFNO2S2 and a molecular weight of 370.31 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
PubChem CID104922244
Molecular FormulaC12H17BrFNO2S2
Molecular Weight370.31 g/mol
Exact Mass368.99
IUPAC Name4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
SMILESCSCCCCCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO2S2/c1-18-8-4-2-3-7-15-19(16,17)12-6-5-10(13)9-11(12)14/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyOKXDPCUHCIYVFJ-UHFFFAOYSA-N
XLogP3.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 53.40
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

4-bromo-2-chloro-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 113238999
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
4-bromo-2-fluoro-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707308
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 104919595
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120706203
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide (CID 104922244) is 4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide is CSCCCCCNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide?
The InChIKey is OKXDPCUHCIYVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S2/c1-18-8-4-2-3-7-15-19(16,17)12-6-5-10(13)9-11(12)14/h5-6,9,15H,2-4,7-8H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide?
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide has a molecular weight of 370.31 g/mol, XLogP of 3.40, 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-(5-methylsulfanylpentyl)benzenesulfonamide is sourced from PubChem (CID 104922244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).