3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline

C12H16Br2N2O2S — CID 43256908

IUPAC3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCCN1S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H16Br2N2O2S/c1-8-4-2-3-5-16(8)19(17,18)12-10(14)6-9(13)7-11(12)15/h6-8H,2-5,15H2,1H3
InChIKeyXHKJSHPCVZSDHM-UHFFFAOYSA-N
MW412.15 g/mol
LogP3.36
Rot. Bonds2

About 3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline

3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 43256908) has the molecular formula C12H16Br2N2O2S and a molecular weight of 412.15 g/mol. Its IUPAC name is 3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline
PubChem CID43256908
Molecular FormulaC12H16Br2N2O2S
Molecular Weight412.15 g/mol
Exact Mass409.93
IUPAC Name3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCCN1S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H16Br2N2O2S/c1-8-4-2-3-5-16(8)19(17,18)12-10(14)6-9(13)7-11(12)15/h6-8H,2-5,15H2,1H3
InChIKeyXHKJSHPCVZSDHM-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

1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpiperidine
CID 54917710
3,5-dibromo-2-pyrrolidin-1-ylsulfonylaniline
CID 43256817
2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline
CID 43257095
1-(2,5-dibromophenyl)sulfonyl-2-methylpiperidine
CID 5025166
2-bromo-5-chloro-3-(2-methylpiperidin-1-yl)sulfonylaniline
CID 55152333
[1-(2-amino-4,6-dibromophenyl)sulfonylpiperidin-4-yl]methanol
CID 43258861
1-(5-bromo-2-methylphenyl)sulfonyl-2-methylpiperidine
CID 2873404
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 65206811
4-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63602712
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylazepane
CID 107327191
3-methyl-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43255635
2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43107737

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline (CID 43256908) is 3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline is CC1CCCCN1S(=O)(=O)c1c(N)cc(Br)cc1Br.
What is the InChIKey of 3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is XHKJSHPCVZSDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O2S/c1-8-4-2-3-5-16(8)19(17,18)12-10(14)6-9(13)7-11(12)15/h6-8H,2-5,15H2,1H3.
What are the key properties of 3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline?
3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline 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 3,5-dibromo-2-(2-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 43256908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).