5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide

C12H18BrNO4S — CID 47429872

IUPAC5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
SMILESCOCC(C)CNS(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H18BrNO4S/c1-9(8-17-2)7-14-19(15,16)12-6-10(13)4-5-11(12)18-3/h4-6,9,14H,7-8H2,1-3H3
InChIKeyREKHFMDGTBNEBI-UHFFFAOYSA-N
MW352.25 g/mol
LogP2.02
Rot. Bonds7

About 5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide

5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide (PubChem CID 47429872) has the molecular formula C12H18BrNO4S and a molecular weight of 352.25 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
PubChem CID47429872
Molecular FormulaC12H18BrNO4S
Molecular Weight352.25 g/mol
Exact Mass351.01
IUPAC Name5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
SMILESCOCC(C)CNS(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H18BrNO4S/c1-9(8-17-2)7-14-19(15,16)12-6-10(13)4-5-11(12)18-3/h4-6,9,14H,7-8H2,1-3H3
InChIKeyREKHFMDGTBNEBI-UHFFFAOYSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(4-hydroxy-2-methylbutyl)-2-methoxybenzenesulfonamide
CID 66107574
5-bromo-2-methoxy-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824611
5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-2-methoxybenzenesulfonamide
CID 103836787
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxybenzenesulfonamide
CID 113282767
5-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 27245863
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 25047268
5-bromo-2-methoxy-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510421
5-bromo-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 113318211
5-bromo-2-methoxy-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113237489
3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050652
4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066148
5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960993

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide (CID 47429872) is 5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide is COCC(C)CNS(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of 5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is REKHFMDGTBNEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4S/c1-9(8-17-2)7-14-19(15,16)12-6-10(13)4-5-11(12)18-3/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide?
5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 352.25 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 47429872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).