5-bromo-2-(3-ethylsulfonylpropoxy)aniline

C11H16BrNO3S — CID 65431079

IUPAC5-bromo-2-(3-ethylsulfonylpropoxy)aniline
SMILESCCS(=O)(=O)CCCOc1ccc(Br)cc1N
InChIInChI=1S/C11H16BrNO3S/c1-2-17(14,15)7-3-6-16-11-5-4-9(12)8-10(11)13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyKOAXCMMHSIODBZ-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.23
Rot. Bonds6

About 5-bromo-2-(3-ethylsulfonylpropoxy)aniline

5-bromo-2-(3-ethylsulfonylpropoxy)aniline (PubChem CID 65431079) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 5-bromo-2-(3-ethylsulfonylpropoxy)aniline.

Molecular Properties

Compound Name5-bromo-2-(3-ethylsulfonylpropoxy)aniline
PubChem CID65431079
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name5-bromo-2-(3-ethylsulfonylpropoxy)aniline
SMILESCCS(=O)(=O)CCCOc1ccc(Br)cc1N
InChIInChI=1S/C11H16BrNO3S/c1-2-17(14,15)7-3-6-16-11-5-4-9(12)8-10(11)13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyKOAXCMMHSIODBZ-UHFFFAOYSA-N
XLogP2.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-hexoxyaniline
CID 28994958
4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
CID 65092693
5-bromo-2-(3-methylbutoxy)aniline
CID 26190377
5-bromo-2-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 83144929
2-(3-butylsulfonylpropoxy)aniline
CID 43615873
butyl 2-(2-amino-4-bromophenoxy)acetate
CID 65429791
3-(2-amino-4-bromophenoxy)-N-ethylpropanamide
CID 65430157
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
5-bromo-2-(2-ethylbutoxy)aniline
CID 82926575
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 65429422
2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol
CID 167809152
5-bromo-2-(2-phenylethoxy)aniline
CID 26190375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-ethylsulfonylpropoxy)aniline?
The IUPAC name of 5-bromo-2-(3-ethylsulfonylpropoxy)aniline (CID 65431079) is 5-bromo-2-(3-ethylsulfonylpropoxy)aniline.
What is the SMILES notation for 5-bromo-2-(3-ethylsulfonylpropoxy)aniline?
The canonical SMILES for 5-bromo-2-(3-ethylsulfonylpropoxy)aniline is CCS(=O)(=O)CCCOc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(3-ethylsulfonylpropoxy)aniline?
The InChIKey is KOAXCMMHSIODBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-2-17(14,15)7-3-6-16-11-5-4-9(12)8-10(11)13/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 5-bromo-2-(3-ethylsulfonylpropoxy)aniline?
5-bromo-2-(3-ethylsulfonylpropoxy)aniline has a molecular weight of 322.22 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethylsulfonylpropoxy)aniline is sourced from PubChem (CID 65431079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).