1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride

C16H25ClN2O4S — CID 119580785

IUPAC1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCCOc2ccc(S(C)(=O)=O)cc2)CCN1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-13-12-18(10-9-17-13)16(19)4-3-11-22-14-5-7-15(8-6-14)23(2,20)21;/h5-8,13,17H,3-4,9-12H2,1-2H3;1H
InChIKeyIEOPZGIAAUKEBR-UHFFFAOYSA-N
MW376.91 g/mol
LogP1.49
Rot. Bonds6

About 1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride

1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride (PubChem CID 119580785) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
PubChem CID119580785
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Name1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCCOc2ccc(S(C)(=O)=O)cc2)CCN1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-13-12-18(10-9-17-13)16(19)4-3-11-22-14-5-7-15(8-6-14)23(2,20)21;/h5-8,13,17H,3-4,9-12H2,1-2H3;1H
InChIKeyIEOPZGIAAUKEBR-UHFFFAOYSA-N
XLogP1.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 94822355
4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119577495
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 125135098
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
1-(3-methylpiperazin-1-yl)-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 119579077
(3R)-3-[2-(4-methylsulfonylphenoxy)ethyl]piperazine-1-carboxylic acid
CID 68985680
1-(3-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 119577753
6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174479
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124689221
1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 122149188

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride (CID 119580785) is 1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride is CC1CN(C(=O)CCCOc2ccc(S(C)(=O)=O)cc2)CCN1.Cl.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride?
The InChIKey is IEOPZGIAAUKEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-13-12-18(10-9-17-13)16(19)4-3-11-22-14-5-7-15(8-6-14)23(2,20)21;/h5-8,13,17H,3-4,9-12H2,1-2H3;1H.
What are the key properties of 1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride?
1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119580785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).