4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid

C13H16BrNO5S — CID 115438563

IUPAC4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H16BrNO5S/c14-10-1-3-11(4-2-10)21(18,19)15-9-13(12(16)17)5-7-20-8-6-13/h1-4,15H,5-9H2,(H,16,17)
InChIKeyCLNGVDKKMYOQAF-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.61
Rot. Bonds5

About 4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid

4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid (PubChem CID 115438563) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
PubChem CID115438563
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H16BrNO5S/c14-10-1-3-11(4-2-10)21(18,19)15-9-13(12(16)17)5-7-20-8-6-13/h1-4,15H,5-9H2,(H,16,17)
InChIKeyCLNGVDKKMYOQAF-UHFFFAOYSA-N
XLogP1.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-fluoro-3-methylphenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 132971348
4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438559
1-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312097
1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311052
1-[[(4-acetamidophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450108
1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450101
1-[[[4-(2,2-difluorocyclopropyl)phenyl]sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 166274267
1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450138
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
4-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzenesulfonamide
CID 65121490
1-[[(4-bromo-2-chlorophenyl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433200

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid (CID 115438563) is 4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid is O=C(O)C1(CNS(=O)(=O)c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is CLNGVDKKMYOQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c14-10-1-3-11(4-2-10)21(18,19)15-9-13(12(16)17)5-7-20-8-6-13/h1-4,15H,5-9H2,(H,16,17).
What are the key properties of 4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid?
4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 378.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).