[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride

C20H25ClN2O3S — CID 120999042

IUPAC[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2ccccc2C(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-21-14-16-8-7-13-22(15-16)26(24,25)19-12-6-5-11-18(19)20(23)17-9-3-2-4-10-17;/h2-6,9-12,16,21H,7-8,13-15H2,1H3;1H
InChIKeyQFHYSTBGYLSXMZ-UHFFFAOYSA-N
MW408.95 g/mol
LogP2.96
Rot. Bonds6

About [2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride

[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride (PubChem CID 120999042) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is [2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
PubChem CID120999042
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2ccccc2C(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C20H24N2O3S.ClH/c1-21-14-16-8-7-13-22(15-16)26(24,25)19-12-6-5-11-18(19)20(23)17-9-3-2-4-10-17;/h2-6,9-12,16,21H,7-8,13-15H2,1H3;1H
InChIKeyQFHYSTBGYLSXMZ-UHFFFAOYSA-N
XLogP2.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)methanamine
CID 119961093
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
[2-[3-(methylamino)pyrrolidin-1-yl]sulfonylphenyl]-phenylmethanone
CID 120999319
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
1-[(3R)-1-(2-chloro-3-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124688243
N-methyl-1-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanamine
CID 119960917
N-methyl-1-[1-(3-phenylphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 120998970
[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397032
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
1,3-dimethyl-5-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpyrimidine-2,4-dione;hydrochloride
CID 119961286

Frequently Asked Questions

What is the IUPAC name of [2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride?
The IUPAC name of [2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride (CID 120999042) is [2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride?
The canonical SMILES for [2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride is CNCC1CCCN(S(=O)(=O)c2ccccc2C(=O)c2ccccc2)C1.Cl.
What is the InChIKey of [2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride?
The InChIKey is QFHYSTBGYLSXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.ClH/c1-21-14-16-8-7-13-22(15-16)26(24,25)19-12-6-5-11-18(19)20(23)17-9-3-2-4-10-17;/h2-6,9-12,16,21H,7-8,13-15H2,1H3;1H.
What are the key properties of [2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride?
[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride has a molecular weight of 408.95 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 120999042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).