ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate

C23H48N4O2S — CID 91086415

IUPACethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate
SMILESCC.CC.CC.CN1CCN(OS(C)=O)CC1.CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C11H16N2.C6H14N2O2S.3C2H6/c1-12-7-9-13(10-8-12)11-5-3-2-4-6-11;1-7-3-5-8(6-4-7)10-11(2)9;3*1-2/h2-6H,7-10H2,1H3;3-6H2,1-2H3;3*1-2H3
InChIKeyPWJIAHVDKXGQFQ-UHFFFAOYSA-N
MW444.73 g/mol
LogP3.98
Rot. Bonds3

About ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate

ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate (PubChem CID 91086415) has the molecular formula C23H48N4O2S and a molecular weight of 444.73 g/mol. Its IUPAC name is ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate.

Molecular Properties

Compound Nameethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate
PubChem CID91086415
Molecular FormulaC23H48N4O2S
Molecular Weight444.73 g/mol
Exact Mass444.35
IUPAC Nameethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate
SMILESCC.CC.CC.CN1CCN(OS(C)=O)CC1.CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C11H16N2.C6H14N2O2S.3C2H6/c1-12-7-9-13(10-8-12)11-5-3-2-4-6-11;1-7-3-5-8(6-4-7)10-11(2)9;3*1-2/h2-6H,7-10H2,1H3;3-6H2,1-2H3;3*1-2H3
InChIKeyPWJIAHVDKXGQFQ-UHFFFAOYSA-N
XLogP3.98
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.73
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethoxybenzene;ethane;1-methyl-4-phenylpiperazine
CID 171522133
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
phenyl N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 4552577
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazine-1-carbonyl)-3-pyridinyl]methanone
CID 109104427
1-fluoro-4-phenylpiperazine
CID 23450926
ethane;methanol;1-phenylpiperidine
CID 177175072
1-[4-(bromomethyl)phenyl]-4-methylpiperazine
CID 106548265

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate?
The IUPAC name of ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate (CID 91086415) is ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate.
What is the SMILES notation for ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate?
The canonical SMILES for ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate is CC.CC.CC.CN1CCN(OS(C)=O)CC1.CN1CCN(c2ccccc2)CC1.
What is the InChIKey of ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate?
The InChIKey is PWJIAHVDKXGQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2.C6H14N2O2S.3C2H6/c1-12-7-9-13(10-8-12)11-5-3-2-4-6-11;1-7-3-5-8(6-4-7)10-11(2)9;3*1-2/h2-6H,7-10H2,1H3;3-6H2,1-2H3;3*1-2H3.
What are the key properties of ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate?
ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate has a molecular weight of 444.73 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate is sourced from PubChem (CID 91086415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).