3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline

C13H18Br2N2O3S — CID 61219950

IUPAC3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
SMILESCCOC1CCN(S(=O)(=O)c2c(N)cc(Br)cc2Br)CC1
InChIInChI=1S/C13H18Br2N2O3S/c1-2-20-10-3-5-17(6-4-10)21(18,19)13-11(15)7-9(14)8-12(13)16/h7-8,10H,2-6,16H2,1H3
InChIKeyOWSCDJHGUSNFRD-UHFFFAOYSA-N
MW442.17 g/mol
LogP2.98
Rot. Bonds4

About 3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline

3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline (PubChem CID 61219950) has the molecular formula C13H18Br2N2O3S and a molecular weight of 442.17 g/mol. Its IUPAC name is 3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
PubChem CID61219950
Molecular FormulaC13H18Br2N2O3S
Molecular Weight442.17 g/mol
Exact Mass439.94
IUPAC Name3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
SMILESCCOC1CCN(S(=O)(=O)c2c(N)cc(Br)cc2Br)CC1
InChIInChI=1S/C13H18Br2N2O3S/c1-2-20-10-3-5-17(6-4-10)21(18,19)13-11(15)7-9(14)8-12(13)16/h7-8,10H,2-6,16H2,1H3
InChIKeyOWSCDJHGUSNFRD-UHFFFAOYSA-N
XLogP2.98
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.17
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61220131
[1-(2-amino-4,6-dibromophenyl)sulfonylpiperidin-4-yl]methanol
CID 43258861
3,5-dibromo-2-pyrrolidin-1-ylsulfonylaniline
CID 43256817
2-(azepan-1-ylsulfonyl)-3,5-dibromoaniline
CID 43257095
1-[1-(2-amino-4,6-dibromophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115964810
2-(4-ethoxypiperidin-1-yl)sulfonyl-3,4-dimethylaniline
CID 61219942
1-(4-bromophenyl)sulfonyl-4-ethoxypiperidine
CID 61217397
4-ethoxy-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine
CID 107326940
3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79885293
1-(4-bromo-3-methylphenyl)sulfonyl-4-ethoxypiperidine
CID 47350781
4-(4-ethoxypiperidin-1-yl)sulfonylaniline
CID 61219591
1-(2-bromo-4-fluorophenyl)sulfonyl-4-ethoxypiperidine
CID 61217396

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline?
The IUPAC name of 3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline (CID 61219950) is 3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline is CCOC1CCN(S(=O)(=O)c2c(N)cc(Br)cc2Br)CC1.
What is the InChIKey of 3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline?
The InChIKey is OWSCDJHGUSNFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O3S/c1-2-20-10-3-5-17(6-4-10)21(18,19)13-11(15)7-9(14)8-12(13)16/h7-8,10H,2-6,16H2,1H3.
What are the key properties of 3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline?
3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline has a molecular weight of 442.17 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(4-ethoxypiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 61219950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).