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

C12H15BrFNO4S — CID 106299089

IUPAC2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1(CO)CCOCC1)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO4S/c13-10-7-9(14)1-2-11(10)20(17,18)15-12(8-16)3-5-19-6-4-12/h1-2,7,15-16H,3-6,8H2
InChIKeyCOAYIEGBBCGXKB-UHFFFAOYSA-N
MW368.22 g/mol
LogP1.41
Rot. Bonds4

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

2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide (PubChem CID 106299089) has the molecular formula C12H15BrFNO4S and a molecular weight of 368.22 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
PubChem CID106299089
Molecular FormulaC12H15BrFNO4S
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC Name2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1(CO)CCOCC1)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO4S/c13-10-7-9(14)1-2-11(10)20(17,18)15-12(8-16)3-5-19-6-4-12/h1-2,7,15-16H,3-6,8H2
InChIKeyCOAYIEGBBCGXKB-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

2-bromo-4,6-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 43501840
2-bromo-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 54922007
2-bromo-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
CID 54922099
2-bromo-4-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 55082450
2-bromo-4-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 62349791
2-bromo-4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 62520887
2-bromo-4,6-difluoro-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 62521072
2-bromo-4,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62521258
2-bromo-4-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62522204
2-bromo-4,6-difluoro-N-(1-hydroxy-2-methylbutan-2-yl)benzenesulfonamide
CID 64557427
2-bromo-4-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)benzenesulfonamide
CID 64557602
2-bromo-4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79255055

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide (CID 106299089) is 2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide is O=S(=O)(NC1(CO)CCOCC1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The InChIKey is COAYIEGBBCGXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO4S/c13-10-7-9(14)1-2-11(10)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 2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
2-bromo-4-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 2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide is sourced from PubChem (CID 106299089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).