2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid

C5H13NO5S2 — CID 175207479

IUPAC2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid
SMILESCCS(=O)(=O)N(C)CCS(=O)(=O)O
InChIInChI=1S/C5H13NO5S2/c1-3-12(7,8)6(2)4-5-13(9,10)11/h3-5H2,1-2H3,(H,9,10,11)
InChIKeyLMGNFACWPQANKS-UHFFFAOYSA-N
MW231.29 g/mol
LogP-0.84
Rot. Bonds5

About 2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid

2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid (PubChem CID 175207479) has the molecular formula C5H13NO5S2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid
PubChem CID175207479
Molecular FormulaC5H13NO5S2
Molecular Weight231.29 g/mol
Exact Mass231.02
IUPAC Name2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid
SMILESCCS(=O)(=O)N(C)CCS(=O)(=O)O
InChIInChI=1S/C5H13NO5S2/c1-3-12(7,8)6(2)4-5-13(9,10)11/h3-5H2,1-2H3,(H,9,10,11)
InChIKeyLMGNFACWPQANKS-UHFFFAOYSA-N
XLogP-0.84
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]ethanesulfonic acid
CID 89384539
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
N-methyl-N-propylpropane-1-sulfonamide
CID 59491856
N,N-diethylethanamine;2-(dimethylamino)ethanesulfonic acid
CID 175940387
N-methyl-N-(2-methylsulfonylethyl)propane-1-sulfonamide
CID 78925049
sodium 2-[methyl(oxido)amino]ethanesulfonic acid
CID 175275747
2-[butan-2-yl(methyl)amino]ethanesulfonic acid
CID 170225415
CID 172678269
CID 172678269
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
2-[hexan-3-yl(methyl)amino]ethanesulfonic acid
CID 142409189
2-(dimethylamino)ethanesulfonic acid;pentan-1-amine
CID 174855112

Frequently Asked Questions

What is the IUPAC name of 2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid (CID 175207479) is 2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid is CCS(=O)(=O)N(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid?
The InChIKey is LMGNFACWPQANKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO5S2/c1-3-12(7,8)6(2)4-5-13(9,10)11/h3-5H2,1-2H3,(H,9,10,11).
What are the key properties of 2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid?
2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid has a molecular weight of 231.29 g/mol, XLogP of -0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid is sourced from PubChem (CID 175207479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).