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

C14H21ClN2O2S — CID 124678238

IUPAC(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]([C@H](C)N)C2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2S/c1-10-5-6-14(13(15)8-10)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
InChIKeyPHWIAOYUBOJFAN-RYUDHWBXSA-N
MW316.85 g/mol
LogP2.40
Rot. Bonds3

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

(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 124678238) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is (1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID124678238
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]([C@H](C)N)C2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O2S/c1-10-5-6-14(13(15)8-10)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
InChIKeyPHWIAOYUBOJFAN-RYUDHWBXSA-N
XLogP2.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583142
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678233
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710836
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
1-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120582967
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
(3R)-1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962659
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834565

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of (1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine (CID 124678238) is (1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for (1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for (1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine is Cc1ccc(S(=O)(=O)N2CCC[C@H]([C@H](C)N)C2)c(Cl)c1.
What is the InChIKey of (1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is PHWIAOYUBOJFAN-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-10-5-6-14(13(15)8-10)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-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine has a molecular weight of 316.85 g/mol, XLogP of 2.40, 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-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 124678238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).