2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate

C10H20N2O5S — CID 176697898

IUPAC2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate
SMILESCC(=O)NCC[N+]1(CCS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C10H20N2O5S/c1-10(13)11-2-3-12(4-7-17-8-5-12)6-9-18(14,15)16/h2-9H2,1H3,(H-,11,13,14,15,16)
InChIKeyRLGGIRQPZYNLIZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP-1.49
Rot. Bonds6

About 2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate

2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate (PubChem CID 176697898) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate
PubChem CID176697898
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate
SMILESCC(=O)NCC[N+]1(CCS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C10H20N2O5S/c1-10(13)11-2-3-12(4-7-17-8-5-12)6-9-18(14,15)16/h2-9H2,1H3,(H-,11,13,14,15,16)
InChIKeyRLGGIRQPZYNLIZ-UHFFFAOYSA-N
XLogP-1.49
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]acetamide
CID 52417108
2-(N-methylmethylsulfonamido)-N-(4-morpholinobut-2-yn-1-yl)acetamide
CID 71792713
2-[4-[2-(Methylcarbamoyloxy)ethyl]piperazin-4-ium-1-yl]ethanesulfonate
CID 20696403
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-sulfanylbutanamide
CID 54468511
N-(2-methylsulfonylethyl)-2-morpholin-4-ylethanamine
CID 59535416
N-(2-morpholin-4-ylethyl)-2-sulfanylacetamide
CID 65628205
N-ethylsulfonyl-2-morpholin-4-ylacetamide
CID 66827095
2-morpholin-4-yl-N-propan-2-ylsulfonylacetamide
CID 71049255
N-(2-morpholin-4-yl-2-oxoethyl)methanesulfonamide
CID 84358639
4-[4-[2-(2-Methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid
CID 89398813
N-[2-[ethyl(methyl)amino]ethyl]-N-(2-morpholin-4-ylsulfonylethyl)acetamide
CID 89778318
N,N-dimethyl-2-morpholin-4-yl-2-oxoethanesulfonamide
CID 91476511

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate?
The IUPAC name of 2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate (CID 176697898) is 2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate is CC(=O)NCC[N+]1(CCS(=O)(=O)[O-])CCOCC1.
What is the InChIKey of 2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate?
The InChIKey is RLGGIRQPZYNLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5S/c1-10(13)11-2-3-12(4-7-17-8-5-12)6-9-18(14,15)16/h2-9H2,1H3,(H-,11,13,14,15,16).
What are the key properties of 2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate?
2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate has a molecular weight of 280.35 g/mol, XLogP of -1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]ethanesulfonate is sourced from PubChem (CID 176697898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).