4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide

C12H17BrFNO3S — CID 116528205

IUPAC4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO3S/c1-2-3-7-18-8-6-15-19(16,17)12-5-4-10(13)9-11(12)14/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyRTILZFNAHWVULQ-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.68
Rot. Bonds8

About 4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide

4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide (PubChem CID 116528205) has the molecular formula C12H17BrFNO3S and a molecular weight of 354.24 g/mol. Its IUPAC name is 4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
PubChem CID116528205
Molecular FormulaC12H17BrFNO3S
Molecular Weight354.24 g/mol
Exact Mass353.01
IUPAC Name4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO3S/c1-2-3-7-18-8-6-15-19(16,17)12-5-4-10(13)9-11(12)14/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyRTILZFNAHWVULQ-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.68
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-fluoro-N-propylbenzenesulfonamide
CID 116527446
4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide
CID 114171196
4-bromo-2-fluoro-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707308
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 104919595
3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 106017574
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120706203
2-amino-N-(2-butoxyethyl)-5-fluorobenzenesulfonamide
CID 61171428

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide (CID 116528205) is 4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide is CCCCOCCNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide?
The InChIKey is RTILZFNAHWVULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO3S/c1-2-3-7-18-8-6-15-19(16,17)12-5-4-10(13)9-11(12)14/h4-5,9,15H,2-3,6-8H2,1H3.
What are the key properties of 4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide?
4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide has a molecular weight of 354.24 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116528205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).