methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone

C14H28N4O4S — CID 91394347

IUPACmethyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCN(C)CC1.COS(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C7H14N2O3S.C7H14N2O/c1-7(10)8-3-5-9(6-4-8)13(11)12-2;1-7(10)9-5-3-8(2)4-6-9/h3-6H2,1-2H3;3-6H2,1-2H3
InChIKeyYLFCSYRDZBEEQX-UHFFFAOYSA-N
MW348.47 g/mol
LogP-0.84
Rot. Bonds2

About methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone

methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 91394347) has the molecular formula C14H28N4O4S and a molecular weight of 348.47 g/mol. Its IUPAC name is methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Namemethyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone
PubChem CID91394347
Molecular FormulaC14H28N4O4S
Molecular Weight348.47 g/mol
Exact Mass348.18
IUPAC Namemethyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCN(C)CC1.COS(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C7H14N2O3S.C7H14N2O/c1-7(10)8-3-5-9(6-4-8)13(11)12-2;1-7(10)9-5-3-8(2)4-6-9/h3-6H2,1-2H3;3-6H2,1-2H3
InChIKeyYLFCSYRDZBEEQX-UHFFFAOYSA-N
XLogP-0.84
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylpiperazin-1-yl)ethanone
CID 550758
formaldehyde;methane;1-(4-methylpiperazin-1-yl)ethanone
CID 143691065
N-methylmethanamine;1-(4-methylpiperazin-1-yl)ethanone
CID 160870034
ethane;1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 142979179
ethane;1-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]ethanone
CID 178104636
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3485569
4-methylpiperazine-1-carboxylic acid;hydrochloride
CID 70630580
2-methoxyethyl 4-methylpiperazine-1-carboxylate
CID 90327658
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]ethanone
CID 168881895
2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3273405
1-(4-acetylpiperazin-1-yl)-2-methylprop-2-en-1-one
CID 130117794
1-(azetidin-1-yl)ethanone
CID 14061673

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone (CID 91394347) is methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone is CC(=O)N1CCN(C)CC1.COS(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is YLFCSYRDZBEEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S.C7H14N2O/c1-7(10)8-3-5-9(6-4-8)13(11)12-2;1-7(10)9-5-3-8(2)4-6-9/h3-6H2,1-2H3;3-6H2,1-2H3.
What are the key properties of methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone?
methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 348.47 g/mol, XLogP of -0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 91394347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).