4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline

C14H21BrN2O2S — CID 107914496

IUPAC4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline
SMILESCN1CCCCC1CCS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C14H21BrN2O2S/c1-17-8-3-2-4-12(17)7-9-20(18,19)14-10-11(15)5-6-13(14)16/h5-6,10,12H,2-4,7-9,16H2,1H3
InChIKeyAJLBAFDIXOABMS-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.68
Rot. Bonds4

About 4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline

4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline (PubChem CID 107914496) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline
PubChem CID107914496
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline
SMILESCN1CCCCC1CCS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C14H21BrN2O2S/c1-17-8-3-2-4-12(17)7-9-20(18,19)14-10-11(15)5-6-13(14)16/h5-6,10,12H,2-4,7-9,16H2,1H3
InChIKeyAJLBAFDIXOABMS-UHFFFAOYSA-N
XLogP2.68
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.68
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

2-[2-(2-fluorophenyl)sulfonylethyl]-1-methylpiperidine
CID 107914272
2-(1-methylpiperidin-2-yl)ethanesulfonamide
CID 107912942
5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
CID 43305678
2-[2-(4-fluorophenyl)sulfonylethyl]-1-methylpiperidine
CID 114015298
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545
6-bromo-1-[2-(1-methylpiperidin-2-yl)ethyl]indole-2,3-dione
CID 107912778
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
CID 62886965
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020538
2-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 107914391
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
2-amino-5-bromo-N-cyclohexyl-N-methylbenzenesulfonamide
CID 54888604
methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 61115015

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline?
The IUPAC name of 4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline (CID 107914496) is 4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline?
The canonical SMILES for 4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline is CN1CCCCC1CCS(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline?
The InChIKey is AJLBAFDIXOABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-17-8-3-2-4-12(17)7-9-20(18,19)14-10-11(15)5-6-13(14)16/h5-6,10,12H,2-4,7-9,16H2,1H3.
What are the key properties of 4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline?
4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline has a molecular weight of 361.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 107914496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).