1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride

C19H32Cl2N4O3S — CID 119423255

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(CN)CC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C19H30N4O3S.2ClH/c1-16-2-4-18(5-3-16)27(25,26)23-12-10-21(11-13-23)15-19(24)22-8-6-17(14-20)7-9-22;;/h2-5,17H,6-15,20H2,1H3;2*1H
InChIKeySNURJYKHQIRXSK-UHFFFAOYSA-N
MW467.46 g/mol
LogP1.34
Rot. Bonds5

About 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride

1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119423255) has the molecular formula C19H32Cl2N4O3S and a molecular weight of 467.46 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride
PubChem CID119423255
Molecular FormulaC19H32Cl2N4O3S
Molecular Weight467.46 g/mol
Exact Mass466.16
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(CN)CC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C19H30N4O3S.2ClH/c1-16-2-4-18(5-3-16)27(25,26)23-12-10-21(11-13-23)15-19(24)22-8-6-17(14-20)7-9-22;;/h2-5,17H,6-15,20H2,1H3;2*1H
InChIKeySNURJYKHQIRXSK-UHFFFAOYSA-N
XLogP1.34
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride with MolForge

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
2-(4-aminopiperidin-1-yl)-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119908256
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 55975854
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 17495380
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride
CID 119485135
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
N-(4-ethylcyclohexyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 112822855
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 119451053

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride (CID 119423255) is 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(CN)CC3)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is SNURJYKHQIRXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.2ClH/c1-16-2-4-18(5-3-16)27(25,26)23-12-10-21(11-13-23)15-19(24)22-8-6-17(14-20)7-9-22;;/h2-5,17H,6-15,20H2,1H3;2*1H.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride?
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 467.46 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119423255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).