5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide

C13H18BrNO4S — CID 104706001

IUPAC5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cc(Br)ccc2C)CCOC1
InChIInChI=1S/C13H18BrNO4S/c1-10-3-4-11(14)7-12(10)20(16,17)15-8-13(18-2)5-6-19-9-13/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyZAUKQHHWGLSCMI-UHFFFAOYSA-N
MW364.26 g/mol
LogP1.84
Rot. Bonds5

About 5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide

5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 104706001) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID104706001
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cc(Br)ccc2C)CCOC1
InChIInChI=1S/C13H18BrNO4S/c1-10-3-4-11(14)7-12(10)20(16,17)15-8-13(18-2)5-6-19-9-13/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyZAUKQHHWGLSCMI-UHFFFAOYSA-N
XLogP1.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylthiophene-3-sulfonamide
CID 113443450
5-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 104758588
3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104758612
4-amino-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104758566
2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104705980
5-(aminomethyl)-2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106080477
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115455427
5-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxybenzenesulfonamide
CID 103848139
5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
CID 104705560
6-(ethylamino)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104765482
6-amino-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 104758582
3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 104759225

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide (CID 104706001) is 5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide is COC1(CNS(=O)(=O)c2cc(Br)ccc2C)CCOC1.
What is the InChIKey of 5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is ZAUKQHHWGLSCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-10-3-4-11(14)7-12(10)20(16,17)15-8-13(18-2)5-6-19-9-13/h3-4,7,15H,5-6,8-9H2,1-2H3.
What are the key properties of 5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 364.26 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 104706001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).