2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline

C12H17Br2NO3S — CID 71318192

IUPAC2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline
SMILESCCCCOCCS(=O)(=O)c1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C12H17Br2NO3S/c1-2-3-4-18-5-6-19(16,17)9-7-10(13)12(15)11(14)8-9/h7-8H,2-6,15H2,1H3
InChIKeyBGVJSGPHYXQHFS-UHFFFAOYSA-N
MW415.15 g/mol
LogP3.38
Rot. Bonds7

About 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline

2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline (PubChem CID 71318192) has the molecular formula C12H17Br2NO3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline
PubChem CID71318192
Molecular FormulaC12H17Br2NO3S
Molecular Weight415.15 g/mol
Exact Mass412.93
IUPAC Name2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline
SMILESCCCCOCCS(=O)(=O)c1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C12H17Br2NO3S/c1-2-3-4-18-5-6-19(16,17)9-7-10(13)12(15)11(14)8-9/h7-8H,2-6,15H2,1H3
InChIKeyBGVJSGPHYXQHFS-UHFFFAOYSA-N
XLogP3.38
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 53.38
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'}

Analyze 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline?
The IUPAC name of 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline (CID 71318192) is 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline?
The canonical SMILES for 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline is CCCCOCCS(=O)(=O)c1cc(Br)c(N)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline?
The InChIKey is BGVJSGPHYXQHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO3S/c1-2-3-4-18-5-6-19(16,17)9-7-10(13)12(15)11(14)8-9/h7-8H,2-6,15H2,1H3.
What are the key properties of 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline?
2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline has a molecular weight of 415.15 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(2-butoxyethylsulfonyl)aniline is sourced from PubChem (CID 71318192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).