1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride

C15H25ClN2O4S2 — CID 119975061

IUPAC1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)CC1.Cl
InChIInChI=1S/C15H24N2O4S2.ClH/c1-12(16)14-7-9-17(10-8-14)23(20,21)15-5-3-13(4-6-15)11-22(2,18)19;/h3-6,12,14H,7-11,16H2,1-2H3;1H
InChIKeyNEPPTADIJIANLT-UHFFFAOYSA-N
MW396.96 g/mol
LogP1.40
Rot. Bonds5

About 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride

1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride (PubChem CID 119975061) has the molecular formula C15H25ClN2O4S2 and a molecular weight of 396.96 g/mol. Its IUPAC name is 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
PubChem CID119975061
Molecular FormulaC15H25ClN2O4S2
Molecular Weight396.96 g/mol
Exact Mass396.09
IUPAC Name1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)CC1.Cl
InChIInChI=1S/C15H24N2O4S2.ClH/c1-12(16)14-7-9-17(10-8-14)23(20,21)15-5-3-13(4-6-15)11-22(2,18)19;/h3-6,12,14H,7-11,16H2,1-2H3;1H
InChIKeyNEPPTADIJIANLT-UHFFFAOYSA-N
XLogP1.40
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984637
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031
2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203402
1-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583154
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide
CID 63597099
4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 104600089
N-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119974725
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119975089
1-[1-(3-fluoro-4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974631

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride (CID 119975061) is 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride is CC(N)C1CCN(S(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)CC1.Cl.
What is the InChIKey of 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
The InChIKey is NEPPTADIJIANLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S2.ClH/c1-12(16)14-7-9-17(10-8-14)23(20,21)15-5-3-13(4-6-15)11-22(2,18)19;/h3-6,12,14H,7-11,16H2,1-2H3;1H.
What are the key properties of 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride has a molecular weight of 396.96 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 119975061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).