5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide

C12H18BrNO4S — CID 112590347

IUPAC5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
SMILESCC(C)(C)OCCOc1ccc(Br)cc1S(N)(=O)=O
InChIInChI=1S/C12H18BrNO4S/c1-12(2,3)18-7-6-17-10-5-4-9(13)8-11(10)19(14,15)16/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16)
InChIKeySHANWKCKCKKOKH-UHFFFAOYSA-N
MW352.25 g/mol
LogP2.29
Rot. Bonds5

About 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide

5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide (PubChem CID 112590347) has the molecular formula C12H18BrNO4S and a molecular weight of 352.25 g/mol. Its IUPAC name is 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
PubChem CID112590347
Molecular FormulaC12H18BrNO4S
Molecular Weight352.25 g/mol
Exact Mass351.01
IUPAC Name5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
SMILESCC(C)(C)OCCOc1ccc(Br)cc1S(N)(=O)=O
InChIInChI=1S/C12H18BrNO4S/c1-12(2,3)18-7-6-17-10-5-4-9(13)8-11(10)19(14,15)16/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16)
InChIKeySHANWKCKCKKOKH-UHFFFAOYSA-N
XLogP2.29
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3-fluoropropoxy)benzenesulfonamide
CID 81113386
5-bromo-2-(2-propylsulfonylethoxy)benzenesulfonamide
CID 106726866
5-bromo-2-but-3-ynoxybenzenesulfonamide
CID 82915032
5-bromo-2-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 62104800
4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587064
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
5-bromo-2-(2-bromoprop-2-enoxy)benzenesulfonamide
CID 82914474
5-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenesulfonamide
CID 82915384
4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
CID 112587096
(1R)-1-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 102946902
5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide
CID 82914402
2-(4-bromo-2-sulfamoylphenoxy)-N-ethylacetamide
CID 82914401

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide?
The IUPAC name of 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide (CID 112590347) is 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide is CC(C)(C)OCCOc1ccc(Br)cc1S(N)(=O)=O.
What is the InChIKey of 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide?
The InChIKey is SHANWKCKCKKOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4S/c1-12(2,3)18-7-6-17-10-5-4-9(13)8-11(10)19(14,15)16/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16).
What are the key properties of 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide?
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide has a molecular weight of 352.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide is sourced from PubChem (CID 112590347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).