(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine

C14H21BrN2O2S — CID 124678246

IUPAC(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H]([C@H](C)N)C1
InChIInChI=1S/C14H21BrN2O2S/c1-10-5-6-13(15)8-14(10)20(18,19)17-7-3-4-12(9-17)11(2)16/h5-6,8,11-12H,3-4,7,9,16H2,1-2H3/t11-,12-/m0/s1
InChIKeyCZEXDJVAMKSLNB-RYUDHWBXSA-N
MW361.31 g/mol
LogP2.51
Rot. Bonds3

About (1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine

(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 124678246) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is (1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID124678246
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H]([C@H](C)N)C1
InChIInChI=1S/C14H21BrN2O2S/c1-10-5-6-13(15)8-14(10)20(18,19)17-7-3-4-12(9-17)11(2)16/h5-6,8,11-12H,3-4,7,9,16H2,1-2H3/t11-,12-/m0/s1
InChIKeyCZEXDJVAMKSLNB-RYUDHWBXSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 124678146
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984212
(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678238
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710836
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
1-[1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710910
1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984491

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of (1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine (CID 124678246) is (1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for (1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for (1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine is Cc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H]([C@H](C)N)C1.
What is the InChIKey of (1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is CZEXDJVAMKSLNB-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-10-5-6-13(15)8-14(10)20(18,19)17-7-3-4-12(9-17)11(2)16/h5-6,8,11-12H,3-4,7,9,16H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine has a molecular weight of 361.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 124678246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).