4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide

C11H14BrClFNO3S — CID 114171196

IUPAC4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCOCCCl)c1ccc(Br)cc1F
InChIInChI=1S/C11H14BrClFNO3S/c12-9-2-3-11(10(14)8-9)19(16,17)15-5-1-6-18-7-4-13/h2-3,8,15H,1,4-7H2
InChIKeyDCFANISVBOUPSM-UHFFFAOYSA-N
MW374.66 g/mol
LogP2.51
Rot. Bonds8

About 4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide

4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide (PubChem CID 114171196) has the molecular formula C11H14BrClFNO3S and a molecular weight of 374.66 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide
PubChem CID114171196
Molecular FormulaC11H14BrClFNO3S
Molecular Weight374.66 g/mol
Exact Mass372.96
IUPAC Name4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCOCCCl)c1ccc(Br)cc1F
InChIInChI=1S/C11H14BrClFNO3S/c12-9-2-3-11(10(14)8-9)19(16,17)15-5-1-6-18-7-4-13/h2-3,8,15H,1,4-7H2
InChIKeyDCFANISVBOUPSM-UHFFFAOYSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 116528205
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
N-[3-(2-chloroethoxy)propyl]-2,5-difluorobenzenesulfonamide
CID 106305837
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-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707308
2-bromo-N-[3-(2-chloroethoxy)propyl]benzenesulfonamide
CID 114171204
2-[(4-bromo-2-fluorophenyl)sulfonylamino]ethanesulfonyl chloride
CID 116530088
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120706203
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide (CID 114171196) is 4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide is O=S(=O)(NCCCOCCCl)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide?
The InChIKey is DCFANISVBOUPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFNO3S/c12-9-2-3-11(10(14)8-9)19(16,17)15-5-1-6-18-7-4-13/h2-3,8,15H,1,4-7H2.
What are the key properties of 4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide?
4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide has a molecular weight of 374.66 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 114171196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).