1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine

C16H34N4O9S4 — CID 174658352

IUPAC1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine
SMILESCS(=O)(=O)C(CN1CCN(S(C)(=O)=O)CC1)OC(CN1CCN(S(C)(=O)=O)CC1)S(C)(=O)=O
InChIInChI=1S/C16H34N4O9S4/c1-30(21,22)15(13-17-5-9-19(10-6-17)32(3,25)26)29-16(31(2,23)24)14-18-7-11-20(12-8-18)33(4,27)28/h15-16H,5-14H2,1-4H3
InChIKeyNBJPCNBRPHPENC-UHFFFAOYSA-N
MW554.74 g/mol
LogP-3.10
Rot. Bonds10

About 1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine

1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine (PubChem CID 174658352) has the molecular formula C16H34N4O9S4 and a molecular weight of 554.74 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine
PubChem CID174658352
Molecular FormulaC16H34N4O9S4
Molecular Weight554.74 g/mol
Exact Mass554.12
IUPAC Name1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine
SMILESCS(=O)(=O)C(CN1CCN(S(C)(=O)=O)CC1)OC(CN1CCN(S(C)(=O)=O)CC1)S(C)(=O)=O
InChIInChI=1S/C16H34N4O9S4/c1-30(21,22)15(13-17-5-9-19(10-6-17)32(3,25)26)29-16(31(2,23)24)14-18-7-11-20(12-8-18)33(4,27)28/h15-16H,5-14H2,1-4H3
InChIKeyNBJPCNBRPHPENC-UHFFFAOYSA-N
XLogP-3.10
TPSA158.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

1-methoxy-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propan-2-amine
CID 107505701
4-methyl-1-(4-methylsulfonylpiperazin-1-yl)pentan-2-amine
CID 63004932
2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 63074930
N-ethyl-1-methoxy-3-(4-methylsulfonylpiperazin-1-yl)propan-2-amine
CID 107505699
2-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 62992791
1-methylsulfonyl-4-(2-propan-2-yloxyethyl)piperazine
CID 59596479
6-methyl-7-(4-methylsulfonylpiperazin-1-yl)heptan-2-amine
CID 65295734
1-cyclohexyl-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 104746074
3,3,3-trifluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanoic acid
CID 80996747
2-(4-methylsulfonylpiperazin-1-yl)ethanol
CID 2762426
2-acetamido-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 64582929
1-(4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 62992058

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine (CID 174658352) is 1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine is CS(=O)(=O)C(CN1CCN(S(C)(=O)=O)CC1)OC(CN1CCN(S(C)(=O)=O)CC1)S(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine?
The InChIKey is NBJPCNBRPHPENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O9S4/c1-30(21,22)15(13-17-5-9-19(10-6-17)32(3,25)26)29-16(31(2,23)24)14-18-7-11-20(12-8-18)33(4,27)28/h15-16H,5-14H2,1-4H3.
What are the key properties of 1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine?
1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine has a molecular weight of 554.74 g/mol, XLogP of -3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine is sourced from PubChem (CID 174658352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).