diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate

C8H17NO7S2 — CID 134873116

IUPACdiethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate
SMILESCCNC(=O)C(S(=O)(=O)OCC)S(=O)(=O)OCC
InChIInChI=1S/C8H17NO7S2/c1-4-9-7(10)8(17(11,12)15-5-2)18(13,14)16-6-3/h8H,4-6H2,1-3H3,(H,9,10)
InChIKeyUPRNOAXKIJTBOP-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.82
Rot. Bonds8

About diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate

diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate (PubChem CID 134873116) has the molecular formula C8H17NO7S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate.

Molecular Properties

Compound Namediethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate
PubChem CID134873116
Molecular FormulaC8H17NO7S2
Molecular Weight303.36 g/mol
Exact Mass303.04
IUPAC Namediethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate
SMILESCCNC(=O)C(S(=O)(=O)OCC)S(=O)(=O)OCC
InChIInChI=1S/C8H17NO7S2/c1-4-9-7(10)8(17(11,12)15-5-2)18(13,14)16-6-3/h8H,4-6H2,1-3H3,(H,9,10)
InChIKeyUPRNOAXKIJTBOP-UHFFFAOYSA-N
XLogP-0.82
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Acamprosate Calcium
CID 155434
N-Acetyltaurine
CID 159864
Magnesium, bis(2-(acetylamino)ethanesulfonato-O1,O2)-, (T-4)-
CID 11703161
Magnesium;bis(2-acetamidoethanesulfonate);dihydrate
CID 142555267
Sodium 4-(2-acetamidoethyldithio)butanesulfinate
CID 23662353
N-(2-((4-((2-(Acetylamino)ethylthio)sulfonyl)butyl)sulfonylthio)ethyl)acetamide
CID 253388
3-Acetamidopropane-1-sulfonate
CID 3636249
2-Acetamidoethane-1-sulfonic acid--magnesium (2/1)
CID 165362673
Pentanedithiosulfonic acid bis-S-(2-acetylamino-ethyl) ester
CID 44383995
2-Acetamidoethanesulfonate
CID 20521519
4-(2-Acetamidoethyldithio)butanesulfinate
CID 29533
N-Acetyl Taurine Sodium Salt
CID 23679146

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate?
The IUPAC name of diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate (CID 134873116) is diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate.
What is the SMILES notation for diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate?
The canonical SMILES for diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate is CCNC(=O)C(S(=O)(=O)OCC)S(=O)(=O)OCC.
What is the InChIKey of diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate?
The InChIKey is UPRNOAXKIJTBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO7S2/c1-4-9-7(10)8(17(11,12)15-5-2)18(13,14)16-6-3/h8H,4-6H2,1-3H3,(H,9,10).
What are the key properties of diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate?
diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate has a molecular weight of 303.36 g/mol, XLogP of -0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(ethylamino)-2-oxoethane-1,1-disulfonate is sourced from PubChem (CID 134873116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).