2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid

C9H18N2O6S2 — CID 63245132

IUPAC2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C9H18N2O6S2/c1-18(14,15)6-7-19(16,17)11-4-2-10(3-5-11)8-9(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyOMEDPYFPRVNWJH-UHFFFAOYSA-N
MW314.39 g/mol
LogP-1.94
Rot. Bonds6

About 2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid

2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid (PubChem CID 63245132) has the molecular formula C9H18N2O6S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid
PubChem CID63245132
Molecular FormulaC9H18N2O6S2
Molecular Weight314.39 g/mol
Exact Mass314.06
IUPAC Name2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C9H18N2O6S2/c1-18(14,15)6-7-19(16,17)11-4-2-10(3-5-11)8-9(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyOMEDPYFPRVNWJH-UHFFFAOYSA-N
XLogP-1.94
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 63245046
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308
2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
4-(2-methylsulfonylethylsulfonyl)piperazine-1-sulfonamide
CID 63242667
1-(2-methylsulfonylethylsulfonyl)azepane
CID 64592112
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
4-(2-methylsulfonylethylsulfonyl)morpholine
CID 64591555
3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid
CID 60951472
4-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbutanoic acid
CID 60950984
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid (CID 63245132) is 2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid is CS(=O)(=O)CCS(=O)(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid?
The InChIKey is OMEDPYFPRVNWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S2/c1-18(14,15)6-7-19(16,17)11-4-2-10(3-5-11)8-9(12)13/h2-8H2,1H3,(H,12,13).
What are the key properties of 2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid?
2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid has a molecular weight of 314.39 g/mol, XLogP of -1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonylethylsulfonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 63245132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).