1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine

C14H21BrN2O2S — CID 63254819

IUPAC1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
SMILESCc1cc(S(=O)(=O)N2CCCCC2C(C)N)ccc1Br
InChIInChI=1S/C14H21BrN2O2S/c1-10-9-12(6-7-13(10)15)20(18,19)17-8-4-3-5-14(17)11(2)16/h6-7,9,11,14H,3-5,8,16H2,1-2H3
InChIKeyBCJHNASDTXXTTR-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.65
Rot. Bonds3

About 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine

1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine (PubChem CID 63254819) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
PubChem CID63254819
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
SMILESCc1cc(S(=O)(=O)N2CCCCC2C(C)N)ccc1Br
InChIInChI=1S/C14H21BrN2O2S/c1-10-9-12(6-7-13(10)15)20(18,19)17-8-4-3-5-14(17)11(2)16/h6-7,9,11,14H,3-5,8,16H2,1-2H3
InChIKeyBCJHNASDTXXTTR-UHFFFAOYSA-N
XLogP2.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965451
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline
CID 119965411
4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,2-dimethylbenzenesulfonamide;hydrochloride
CID 120999652
3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 125118493
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline;hydrochloride
CID 119965410
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine
CID 63255080
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine;hydrochloride
CID 119965309
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-yl]ethanamine
CID 119965358
1-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965267
1-[1-(3-fluoro-5-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965497
1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965556
1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 138991943

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine?
The IUPAC name of 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine (CID 63254819) is 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine?
The canonical SMILES for 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine is Cc1cc(S(=O)(=O)N2CCCCC2C(C)N)ccc1Br.
What is the InChIKey of 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine?
The InChIKey is BCJHNASDTXXTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-10-9-12(6-7-13(10)15)20(18,19)17-8-4-3-5-14(17)11(2)16/h6-7,9,11,14H,3-5,8,16H2,1-2H3.
What are the key properties of 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine?
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine has a molecular weight of 361.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine is sourced from PubChem (CID 63254819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).