2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide

C12H15BrFNO3S — CID 47320314

IUPAC2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCOC1)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO3S/c13-11-6-10(14)3-4-12(11)19(16,17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8H2
InChIKeyDYWDZWPOVYENAZ-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.29
Rot. Bonds4

About 2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide

2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide (PubChem CID 47320314) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
PubChem CID47320314
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCOC1)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO3S/c13-11-6-10(14)3-4-12(11)19(16,17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8H2
InChIKeyDYWDZWPOVYENAZ-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

2-bromo-4-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 47204743
2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide
CID 47205119
2-bromo-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 47257457
2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 47257484
2-bromo-N-(cyclobutylmethyl)-4-fluorobenzenesulfonamide
CID 47257510
2-bromo-N-(cyclopentylmethyl)-4-fluorobenzenesulfonamide
CID 47257513
2-bromo-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
CID 47257530
2-bromo-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 47257559
2-bromo-N-(1,4-dioxan-2-ylmethyl)-4-fluorobenzenesulfonamide
CID 47297396
4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47298918
2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47298919
2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide
CID 47304517

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide (CID 47320314) is 2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCOC1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The InChIKey is DYWDZWPOVYENAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c13-11-6-10(14)3-4-12(11)19(16,17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8H2.
What are the key properties of 2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide?
2-bromo-4-fluoro-N-(oxan-3-ylmethyl)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 2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 47320314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).