[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C20H32ClN3O3S — CID 119539383

IUPAC[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)C1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-15-4-5-19(12-16(15)2)27(25,26)23-10-7-18(8-11-23)20(24)22-9-6-17(14-22)13-21-3;/h4-5,12,17-18,21H,6-11,13-14H2,1-3H3;1H
InChIKeyYXMQBQKULFODCO-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.19
Rot. Bonds5

About [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119539383) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119539383
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Name[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)C1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-15-4-5-19(12-16(15)2)27(25,26)23-10-7-18(8-11-23)20(24)22-9-6-17(14-22)13-21-3;/h4-5,12,17-18,21H,6-11,13-14H2,1-3H3;1H
InChIKeyYXMQBQKULFODCO-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 119542099
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
CID 119430619
N-[2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 119978274
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255
cyclopentyl-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538344
1-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978268
[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540587
N,N,2-trimethyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylaniline;hydrochloride
CID 119978372
N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977852
N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 120509212
N-(3-aminopropyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119405837

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119539383) is [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)C1.Cl.
What is the InChIKey of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is YXMQBQKULFODCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/c1-15-4-5-19(12-16(15)2)27(25,26)23-10-7-18(8-11-23)20(24)22-9-6-17(14-22)13-21-3;/h4-5,12,17-18,21H,6-11,13-14H2,1-3H3;1H.
What are the key properties of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119539383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).