[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C20H32ClN3O3S — CID 119649577

IUPAC[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-15-6-7-19(16(2)13-15)27(25,26)22-11-8-17(9-12-22)20(24)23-10-4-5-18(23)14-21-3;/h6-7,13,17-18,21H,4-5,8-12,14H2,1-3H3;1H
InChIKeyFXSBIBVZDPYUSK-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.34
Rot. Bonds5

About [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119649577) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119649577
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Name[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-15-6-7-19(16(2)13-15)27(25,26)22-11-8-17(9-12-22)20(24)23-10-4-5-18(23)14-21-3;/h6-7,13,17-18,21H,4-5,8-12,14H2,1-3H3;1H
InChIKeyFXSBIBVZDPYUSK-UHFFFAOYSA-N
XLogP2.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119467160
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 55551293
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293895
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63250454
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 26699881
1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119415387
N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990508
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119410392
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032176
N-(dicyclopropylmethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24620701
1-(2,4-dimethylphenyl)sulfonyl-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71540714
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(methylamino)propyl]piperidine-4-carboxamide
CID 120827983

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119649577) is [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1.Cl.
What is the InChIKey of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is FXSBIBVZDPYUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/c1-15-6-7-19(16(2)13-15)27(25,26)22-11-8-17(9-12-22)20(24)23-10-4-5-18(23)14-21-3;/h6-7,13,17-18,21H,4-5,8-12,14H2,1-3H3;1H.
What are the key properties of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119649577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).