2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide

C12H15BrFNO3S — CID 115756428

IUPAC2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(F)cc2Br)CCOCC1
InChIInChI=1S/C12H15BrFNO3S/c1-12(4-6-18-7-5-12)15-19(16,17)11-3-2-9(14)8-10(11)13/h2-3,8,15H,4-7H2,1H3
InChIKeySWTQWBJVHDZMQP-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.44
Rot. Bonds3

About 2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide

2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide (PubChem CID 115756428) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide
PubChem CID115756428
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(F)cc2Br)CCOCC1
InChIInChI=1S/C12H15BrFNO3S/c1-12(4-6-18-7-5-12)15-19(16,17)11-3-2-9(14)8-10(11)13/h2-3,8,15H,4-7H2,1H3
InChIKeySWTQWBJVHDZMQP-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-fluoro-N-[(3S)-3-methyloxolan-3-yl]benzenesulfonamide
CID 99699364
2-bromo-4-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 47204730
2-bromo-4-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 47204743
2-bromo-N-(3-ethoxypropyl)-4-fluorobenzenesulfonamide
CID 47205119
2-bromo-N-tert-butyl-4-fluorobenzenesulfonamide
CID 47257426
2-bromo-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
CID 47257530
2-bromo-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 47257559
2-bromo-N-(3-butoxypropyl)-4-fluorobenzenesulfonamide
CID 47304517
2-bromo-4-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47304598
2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 47305003
2-bromo-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320314
2-bromo-N-(2-butoxyethyl)-4-fluorobenzenesulfonamide
CID 47350112

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide (CID 115756428) is 2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide is CC1(NS(=O)(=O)c2ccc(F)cc2Br)CCOCC1.
What is the InChIKey of 2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide?
The InChIKey is SWTQWBJVHDZMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c1-12(4-6-18-7-5-12)15-19(16,17)11-3-2-9(14)8-10(11)13/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide?
2-bromo-4-fluoro-N-(4-methyloxan-4-yl)benzenesulfonamide has a molecular weight of 352.23 g/mol, XLogP of 2.44, 3 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-(4-methyloxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 115756428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).