3-bromo-4-(2-butoxyethylsulfonyl)aniline

C12H18BrNO3S — CID 82834213

IUPAC3-bromo-4-(2-butoxyethylsulfonyl)aniline
SMILESCCCCOCCS(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H18BrNO3S/c1-2-3-6-17-7-8-18(15,16)12-5-4-10(14)9-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyGNEYIUJHMUCPAF-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.62
Rot. Bonds7

About 3-bromo-4-(2-butoxyethylsulfonyl)aniline

3-bromo-4-(2-butoxyethylsulfonyl)aniline (PubChem CID 82834213) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 3-bromo-4-(2-butoxyethylsulfonyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(2-butoxyethylsulfonyl)aniline
PubChem CID82834213
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name3-bromo-4-(2-butoxyethylsulfonyl)aniline
SMILESCCCCOCCS(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H18BrNO3S/c1-2-3-6-17-7-8-18(15,16)12-5-4-10(14)9-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyGNEYIUJHMUCPAF-UHFFFAOYSA-N
XLogP2.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.62
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 3-bromo-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 3-bromo-4-(2-butoxyethylsulfonyl)aniline?
The IUPAC name of 3-bromo-4-(2-butoxyethylsulfonyl)aniline (CID 82834213) is 3-bromo-4-(2-butoxyethylsulfonyl)aniline.
What is the SMILES notation for 3-bromo-4-(2-butoxyethylsulfonyl)aniline?
The canonical SMILES for 3-bromo-4-(2-butoxyethylsulfonyl)aniline is CCCCOCCS(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(2-butoxyethylsulfonyl)aniline?
The InChIKey is GNEYIUJHMUCPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-2-3-6-17-7-8-18(15,16)12-5-4-10(14)9-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3.
What are the key properties of 3-bromo-4-(2-butoxyethylsulfonyl)aniline?
3-bromo-4-(2-butoxyethylsulfonyl)aniline has a molecular weight of 336.25 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-butoxyethylsulfonyl)aniline is sourced from PubChem (CID 82834213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).