4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide

C12H15BrFNO4S — CID 106299107

IUPAC4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1(CO)CCOCC1)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO4S/c13-9-1-2-11(10(14)7-9)20(17,18)15-12(8-16)3-5-19-6-4-12/h1-2,7,15-16H,3-6,8H2
InChIKeyHQQNAMWVHNLOLB-UHFFFAOYSA-N
MW368.22 g/mol
LogP1.41
Rot. Bonds4

About 4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide

4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide (PubChem CID 106299107) has the molecular formula C12H15BrFNO4S and a molecular weight of 368.22 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
PubChem CID106299107
Molecular FormulaC12H15BrFNO4S
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC Name4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1(CO)CCOCC1)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO4S/c13-9-1-2-11(10(14)7-9)20(17,18)15-12(8-16)3-5-19-6-4-12/h1-2,7,15-16H,3-6,8H2
InChIKeyHQQNAMWVHNLOLB-UHFFFAOYSA-N
XLogP1.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 44602071
4-bromo-2-fluoro-N-[(3S)-3-methyloxolan-3-yl]benzenesulfonamide
CID 99699364
(4-Bromo-3-fluorophenyl)sulfonyl-(1,3-dihydroxy-2-methylpropan-2-yl)azanide
CID 172180363
(4-Bromo-2-fluorophenyl)sulfonyl-(1,3-dihydroxy-2-methylpropan-2-yl)azanide
CID 172180499
2-bromo-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 55082450
2-bromo-4-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)benzenesulfonamide
CID 64557602
4-bromo-3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 71967725
4-bromo-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 75078408
2-bromo-N-(1,3-dihydroxy-2-methylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 81965266
4-bromo-2-fluoro-N-[(3R)-3-methyloxolan-3-yl]benzenesulfonamide
CID 99699366
4-bromo-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 103697539
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103834264

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide (CID 106299107) is 4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide is O=S(=O)(NC1(CO)CCOCC1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The InChIKey is HQQNAMWVHNLOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO4S/c13-9-1-2-11(10(14)7-9)20(17,18)15-12(8-16)3-5-19-6-4-12/h1-2,7,15-16H,3-6,8H2.
What are the key properties of 4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide has a molecular weight of 368.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide is sourced from PubChem (CID 106299107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).