2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid

C16H34N4O7S2 — CID 91431327

IUPAC2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCN1CCN(CCOS(=O)(=O)CCN2CCN(CCO)CC2)CC1
InChIInChI=1S/C16H34N4O7S2/c21-13-9-17-1-5-20(6-2-17)12-16-29(25,26)27-14-10-18-3-7-19(8-4-18)11-15-28(22,23)24/h21H,1-16H2,(H,22,23,24)
InChIKeyLYFGNEOVNKFMOK-UHFFFAOYSA-N
MW458.60 g/mol
LogP-2.55
Rot. Bonds12

About 2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid

2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid (PubChem CID 91431327) has the molecular formula C16H34N4O7S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid
PubChem CID91431327
Molecular FormulaC16H34N4O7S2
Molecular Weight458.60 g/mol
Exact Mass458.19
IUPAC Name2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCN1CCN(CCOS(=O)(=O)CCN2CCN(CCO)CC2)CC1
InChIInChI=1S/C16H34N4O7S2/c21-13-9-17-1-5-20(6-2-17)12-16-29(25,26)27-14-10-18-3-7-19(8-4-18)11-15-28(22,23)24/h21H,1-16H2,(H,22,23,24)
InChIKeyLYFGNEOVNKFMOK-UHFFFAOYSA-N
XLogP-2.55
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 5-2.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
CID 172776492
bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
CID 173116081
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-sulfanylethanol
CID 87984514
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 162316861
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-morpholin-4-ylethanesulfonic acid
CID 87217926
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 45157594
CID 88531629
CID 88531629
hydrazine;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
CID 21484546
2-[4,7-bis(2-sulfooxyethyl)-1,4,7-triazonan-1-yl]ethyl hydrogen sulfate
CID 89332996
10-[4-(2-hydroxyethyl)piperazin-1-yl]decane-1-sulfonic acid
CID 132598884
ethanesulfonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-[4-(methylamino)piperazin-1-yl]ethanol;hydrochloride
CID 173105240
2-[4-(2-hydroxyethyl)-3-[3-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]propyl]piperazin-1-yl]ethanesulfonic acid
CID 88537868

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid (CID 91431327) is 2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid is O=S(=O)(O)CCN1CCN(CCOS(=O)(=O)CCN2CCN(CCO)CC2)CC1.
What is the InChIKey of 2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid?
The InChIKey is LYFGNEOVNKFMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O7S2/c21-13-9-17-1-5-20(6-2-17)12-16-29(25,26)27-14-10-18-3-7-19(8-4-18)11-15-28(22,23)24/h21H,1-16H2,(H,22,23,24).
What are the key properties of 2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid?
2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid has a molecular weight of 458.60 g/mol, XLogP of -2.55, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylsulfonyloxy]ethyl]piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 91431327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).