4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide

C12H15BrFNO3S — CID 116528880

IUPAC4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1F)C1CCOC1
InChIInChI=1S/C12H15BrFNO3S/c1-8(9-4-5-18-7-9)15-19(16,17)12-3-2-10(13)6-11(12)14/h2-3,6,8-9,15H,4-5,7H2,1H3
InChIKeyPJMLRFQJOHSMKA-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.29
Rot. Bonds4

About 4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide

4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide (PubChem CID 116528880) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
PubChem CID116528880
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1F)C1CCOC1
InChIInChI=1S/C12H15BrFNO3S/c1-8(9-4-5-18-7-9)15-19(16,17)12-3-2-10(13)6-11(12)14/h2-3,6,8-9,15H,4-5,7H2,1H3
InChIKeyPJMLRFQJOHSMKA-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 115650639
4-bromo-2-fluoro-N-(1-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 120708183
3-[1-(oxolan-3-yl)ethylsulfamoyl]benzenesulfonyl fluoride
CID 114958508
N-(2-amino-1-cyclopropylethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527910
2-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 103989534
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 116528836
N-[1-(oxolan-3-yl)ethyl]naphthalene-1-sulfonamide
CID 115684208
N-(2-amino-1-cyclopentylethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 106737796
4-bromo-2-chloro-N-(1-cyclopropylethyl)benzenesulfonamide
CID 47113577
4-bromo-N-[(2R)-butan-2-yl]-2-fluorobenzenesulfonamide
CID 95246466
5-bromo-4-chloro-N-[1-(oxolan-3-yl)ethyl]thiophene-2-sulfonamide
CID 115685447
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide (CID 116528880) is 4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(Br)cc1F)C1CCOC1.
What is the InChIKey of 4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The InChIKey is PJMLRFQJOHSMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c1-8(9-4-5-18-7-9)15-19(16,17)12-3-2-10(13)6-11(12)14/h2-3,6,8-9,15H,4-5,7H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide has a molecular weight of 352.23 g/mol, XLogP of 2.29, 4 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-[1-(oxolan-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 116528880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).