2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide

C12H14BrF2NO4S — CID 106299164

IUPAC2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1(CO)CCOCC1)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H14BrF2NO4S/c13-9-5-8(14)6-10(15)11(9)21(18,19)16-12(7-17)1-3-20-4-2-12/h5-6,16-17H,1-4,7H2
InChIKeyRNCKQVMRNATLHS-UHFFFAOYSA-N
MW386.21 g/mol
LogP1.55
Rot. Bonds4

About 2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide

2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide (PubChem CID 106299164) has the molecular formula C12H14BrF2NO4S and a molecular weight of 386.21 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
PubChem CID106299164
Molecular FormulaC12H14BrF2NO4S
Molecular Weight386.21 g/mol
Exact Mass384.98
IUPAC Name2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1(CO)CCOCC1)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H14BrF2NO4S/c13-9-5-8(14)6-10(15)11(9)21(18,19)16-12(7-17)1-3-20-4-2-12/h5-6,16-17H,1-4,7H2
InChIKeyRNCKQVMRNATLHS-UHFFFAOYSA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 51.55
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-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 55082450
2-bromo-4,6-difluoro-N-(oxan-4-yl)benzenesulfonamide
CID 60824542
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-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62521145
2-bromo-4,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62521258
2-bromo-4,6-difluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63705609
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-4,6-difluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79255057

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide (CID 106299164) is 2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide is O=S(=O)(NC1(CO)CCOCC1)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
The InChIKey is RNCKQVMRNATLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO4S/c13-9-5-8(14)6-10(15)11(9)21(18,19)16-12(7-17)1-3-20-4-2-12/h5-6,16-17H,1-4,7H2.
What are the key properties of 2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide?
2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide has a molecular weight of 386.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide is sourced from PubChem (CID 106299164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).