2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline

C12H16Br2N2O2S — CID 43257095

IUPAC2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline
SMILESNc1cc(Br)cc(Br)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H16Br2N2O2S/c13-9-7-10(14)12(11(15)8-9)19(17,18)16-5-3-1-2-4-6-16/h7-8H,1-6,15H2
InChIKeyZKBBDDVFZWVYLS-UHFFFAOYSA-N
MW412.15 g/mol
LogP3.36
Rot. Bonds2

About 2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline

2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline (PubChem CID 43257095) has the molecular formula C12H16Br2N2O2S and a molecular weight of 412.15 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline
PubChem CID43257095
Molecular FormulaC12H16Br2N2O2S
Molecular Weight412.15 g/mol
Exact Mass409.93
IUPAC Name2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline
SMILESNc1cc(Br)cc(Br)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H16Br2N2O2S/c13-9-7-10(14)12(11(15)8-9)19(17,18)16-5-3-1-2-4-6-16/h7-8H,1-6,15H2
InChIKeyZKBBDDVFZWVYLS-UHFFFAOYSA-N
XLogP3.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-pyrrolidin-1-ylsulfonylaniline
CID 43256817
[1-(2-amino-4,6-dibromophenyl)sulfonylpiperidin-4-yl]methanol
CID 43258861
3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43256908
3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61219950
3,5-dibromo-2-(2,2-dimethylmorpholin-4-yl)sulfonylaniline
CID 43592467
1-[1-(2-amino-4,6-dibromophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115964810
2-bromo-4-fluoro-5-piperidin-1-ylsulfonylaniline
CID 116529299
2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline
CID 62149876
4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63602712
2-amino-4,6-dibromo-N-(cyclohexylmethyl)benzenesulfonamide
CID 43371478
1-(3-bromo-2,4,6-trimethylphenyl)sulfonylazepane
CID 91670160
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
CID 21210164

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline?
The IUPAC name of 2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline (CID 43257095) is 2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline.
What is the SMILES notation for 2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline?
The canonical SMILES for 2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline is Nc1cc(Br)cc(Br)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline?
The InChIKey is ZKBBDDVFZWVYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O2S/c13-9-7-10(14)12(11(15)8-9)19(17,18)16-5-3-1-2-4-6-16/h7-8H,1-6,15H2.
What are the key properties of 2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline?
2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline has a molecular weight of 412.15 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline is sourced from PubChem (CID 43257095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).