1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride

C17H28Cl2N2O4S — CID 120710914

IUPAC1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCOCC(C)Oc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C17H27ClN2O4S.ClH/c1-12(11-23-3)24-16-7-6-15(18)9-17(16)25(21,22)20-8-4-5-14(10-20)13(2)19;/h6-7,9,12-14H,4-5,8,10-11,19H2,1-3H3;1H
InChIKeyMSLYISYGQZKLJF-UHFFFAOYSA-N
MW427.39 g/mol
LogP2.92
Rot. Bonds7

About 1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride

1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride (PubChem CID 120710914) has the molecular formula C17H28Cl2N2O4S and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
PubChem CID120710914
Molecular FormulaC17H28Cl2N2O4S
Molecular Weight427.39 g/mol
Exact Mass426.11
IUPAC Name1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
SMILESCOCC(C)Oc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C17H27ClN2O4S.ClH/c1-12(11-23-3)24-16-7-6-15(18)9-17(16)25(21,22)20-8-4-5-14(10-20)13(2)19;/h6-7,9,12-14H,4-5,8,10-11,19H2,1-3H3;1H
InChIKeyMSLYISYGQZKLJF-UHFFFAOYSA-N
XLogP2.92
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711824
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710836
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(2R)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 7457807
1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-2,3-dimethylpiperazine
CID 120726028
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-3-carboxamide
CID 9003840
1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710861
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710901
(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678238
1-[1-(2,6-dimethoxyphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710896
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride (CID 120710914) is 1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride is COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of 1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is MSLYISYGQZKLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O4S.ClH/c1-12(11-23-3)24-16-7-6-15(18)9-17(16)25(21,22)20-8-4-5-14(10-20)13(2)19;/h6-7,9,12-14H,4-5,8,10-11,19H2,1-3H3;1H.
What are the key properties of 1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride?
1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 427.39 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120710914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).