4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide

C13H18BrNO3S — CID 60822991

IUPAC4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCOCC2)ccc1Br
InChIInChI=1S/C13H18BrNO3S/c1-10-9-12(3-4-13(10)14)19(16,17)15(2)11-5-7-18-8-6-11/h3-4,9,11H,5-8H2,1-2H3
InChIKeyCBJKTQZMEMVGQJ-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.56
Rot. Bonds3

About 4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide

4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 60822991) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID60822991
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C2CCOCC2)ccc1Br
InChIInChI=1S/C13H18BrNO3S/c1-10-9-12(3-4-13(10)14)19(16,17)15(2)11-5-7-18-8-6-11/h3-4,9,11H,5-8H2,1-2H3
InChIKeyCBJKTQZMEMVGQJ-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947881
4-bromo-N-cyclohexyl-N,3-dimethylbenzenesulfonamide
CID 42997513
3-bromo-N-methyl-N-(oxan-4-yl)thiophene-2-sulfonamide
CID 54951868
4-bromo-N-(1-cyclopropylethyl)-N,3-dimethylbenzenesulfonamide
CID 54920579
3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 107090975
3-amino-4-methoxy-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 43610677
3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 107090640
2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610875
4-bromo-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 62067489
4-fluoro-N,2,6-trimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 107326757
4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82729748
N-cyclohexyl-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 892144

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide (CID 60822991) is 4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C2CCOCC2)ccc1Br.
What is the InChIKey of 4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is CBJKTQZMEMVGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-9-12(3-4-13(10)14)19(16,17)15(2)11-5-7-18-8-6-11/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 60822991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).