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

C14H21ClN2O2S — CID 124678233

IUPAC(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@H]([C@H](C)N)C1
InChIInChI=1S/C14H21ClN2O2S/c1-10-13(15)6-3-7-14(10)20(18,19)17-8-4-5-12(9-17)11(2)16/h3,6-7,11-12H,4-5,8-9,16H2,1-2H3/t11-,12+/m0/s1
InChIKeyQGVKGPBDXBCRTP-NWDGAFQWSA-N
MW316.85 g/mol
LogP2.40
Rot. Bonds3

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

(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 124678233) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is (1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID124678233
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@H]([C@H](C)N)C1
InChIInChI=1S/C14H21ClN2O2S/c1-10-13(15)6-3-7-14(10)20(18,19)17-8-4-5-12(9-17)11(2)16/h3,6-7,11-12H,4-5,8-9,16H2,1-2H3/t11-,12+/m0/s1
InChIKeyQGVKGPBDXBCRTP-NWDGAFQWSA-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

(1S)-1-[(3S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124690297
(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678238
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
1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)ethanamine;hydrochloride
CID 119984364
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302
(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine
CID 124553883
1-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984251
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide
CID 58656350
1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596925
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710836

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of (1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine (CID 124678233) is (1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for (1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for (1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine is Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@H]([C@H](C)N)C1.
What is the InChIKey of (1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is QGVKGPBDXBCRTP-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-10-13(15)6-3-7-14(10)20(18,19)17-8-4-5-12(9-17)11(2)16/h3,6-7,11-12H,4-5,8-9,16H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine?
(1S)-1-[(3R)-1-(3-chloro-2-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-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 124678233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).