[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride

C20H25ClN2O3S — CID 119469703

IUPAC[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H24N2O3S.ClH/c21-14-18-9-4-5-12-22(18)20(23)17-8-6-7-16(13-17)15-26(24,25)19-10-2-1-3-11-19;/h1-3,6-8,10-11,13,18H,4-5,9,12,14-15,21H2;1H
InChIKeyKRFMHJXUMBKTRE-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.04
Rot. Bonds5

About [2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride

[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride (PubChem CID 119469703) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
PubChem CID119469703
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H24N2O3S.ClH/c21-14-18-9-4-5-12-22(18)20(23)17-8-6-7-16(13-17)15-26(24,25)19-10-2-1-3-11-19;/h1-3,6-8,10-11,13,18H,4-5,9,12,14-15,21H2;1H
InChIKeyKRFMHJXUMBKTRE-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652101
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382
[2-(aminomethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone
CID 119467046
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-benzylbenzenesulfonamide
CID 119632832
[2-(aminomethyl)piperidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 119467327
[3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633838
3-[2-(aminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119468634
3-[2-(aminomethyl)piperidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119466674
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119633746
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride
CID 119631125

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride (CID 119469703) is [2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride is Cl.NCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride?
The InChIKey is KRFMHJXUMBKTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.ClH/c21-14-18-9-4-5-12-22(18)20(23)17-8-6-7-16(13-17)15-26(24,25)19-10-2-1-3-11-19;/h1-3,6-8,10-11,13,18H,4-5,9,12,14-15,21H2;1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride?
[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119469703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).