(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine

C14H22N2O4S2 — CID 124690297

IUPAC(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESC[C@H](N)[C@H]1CCCN(S(=O)(=O)c2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C14H22N2O4S2/c1-11(15)12-6-5-9-16(10-12)22(19,20)14-8-4-3-7-13(14)21(2,17)18/h3-4,7-8,11-12H,5-6,9-10,15H2,1-2H3/t11-,12-/m0/s1
InChIKeyOCLFUGNXOQMDFK-RYUDHWBXSA-N
MW346.47 g/mol
LogP0.84
Rot. Bonds4

About (1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine

(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 124690297) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID124690297
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Name(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESC[C@H](N)[C@H]1CCCN(S(=O)(=O)c2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C14H22N2O4S2/c1-11(15)12-6-5-9-16(10-12)22(19,20)14-8-4-3-7-13(14)21(2,17)18/h3-4,7-8,11-12H,5-6,9-10,15H2,1-2H3/t11-,12-/m0/s1
InChIKeyOCLFUGNXOQMDFK-RYUDHWBXSA-N
XLogP0.84
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)ethanamine;hydrochloride
CID 119984364
(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678233
1-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984251
(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine
CID 124553883
1-[1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710910
1-[1-(2-bromo-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984212
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900577
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678238
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of (1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine (CID 124690297) is (1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for (1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for (1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine is C[C@H](N)[C@H]1CCCN(S(=O)(=O)c2ccccc2S(C)(=O)=O)C1.
What is the InChIKey of (1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is OCLFUGNXOQMDFK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-11(15)12-6-5-9-16(10-12)22(19,20)14-8-4-3-7-13(14)21(2,17)18/h3-4,7-8,11-12H,5-6,9-10,15H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine?
(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine has a molecular weight of 346.47 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 124690297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).