[2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride

C20H25ClN2O3S — CID 120999660

IUPAC[2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
SMILESCC(N)C1CCCCN1S(=O)(=O)c1ccccc1C(=O)c1ccccc1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-15(21)18-12-7-8-14-22(18)26(24,25)19-13-6-5-11-17(19)20(23)16-9-3-2-4-10-16;/h2-6,9-11,13,15,18H,7-8,12,14,21H2,1H3;1H
InChIKeyAGBLKLADLSUSJR-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.23
Rot. Bonds5

About [2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride

[2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride (PubChem CID 120999660) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is [2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
PubChem CID120999660
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name[2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
SMILESCC(N)C1CCCCN1S(=O)(=O)c1ccccc1C(=O)c1ccccc1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-15(21)18-12-7-8-14-22(18)26(24,25)19-13-6-5-11-17(19)20(23)16-9-3-2-4-10-16;/h2-6,9-11,13,15,18H,7-8,12,14,21H2,1H3;1H
InChIKeyAGBLKLADLSUSJR-UHFFFAOYSA-N
XLogP3.23
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[(2S)-1-(2-methylsulfonylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124691045
1-[1-(2,3-difluorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965238
1-[1-(3-bromo-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965556
1-[1-[2-(1,2-oxazol-5-yl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 120999580
1-(1-isoquinolin-5-ylsulfonylpiperidin-2-yl)ethanamine;hydrochloride
CID 119965289
methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119965486
1-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63255176
1-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965432
(1R)-1-[(2R)-1-quinolin-5-ylsulfonylpiperidin-2-yl]ethanamine
CID 125118643
(1R)-1-[(2S)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 124688177
1-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965267
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride?
The IUPAC name of [2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride (CID 120999660) is [2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride?
The canonical SMILES for [2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride is CC(N)C1CCCCN1S(=O)(=O)c1ccccc1C(=O)c1ccccc1.Cl.
What is the InChIKey of [2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride?
The InChIKey is AGBLKLADLSUSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.ClH/c1-15(21)18-12-7-8-14-22(18)26(24,25)19-13-6-5-11-17(19)20(23)16-9-3-2-4-10-16;/h2-6,9-11,13,15,18H,7-8,12,14,21H2,1H3;1H.
What are the key properties of [2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride?
[2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 120999660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).