ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate

C11H21NO6S2 — CID 62085138

IUPACethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO6S2/c1-3-12(9-11(13)18-4-2)20(16,17)10-5-7-19(14,15)8-6-10/h10H,3-9H2,1-2H3
InChIKeyQFPYRJAWLWOHBK-UHFFFAOYSA-N
MW327.42 g/mol
LogP-0.22
Rot. Bonds6

About ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate

ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate (PubChem CID 62085138) has the molecular formula C11H21NO6S2 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate
PubChem CID62085138
Molecular FormulaC11H21NO6S2
Molecular Weight327.42 g/mol
Exact Mass327.08
IUPAC Nameethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO6S2/c1-3-12(9-11(13)18-4-2)20(16,17)10-5-7-19(14,15)8-6-10/h10H,3-9H2,1-2H3
InChIKeyQFPYRJAWLWOHBK-UHFFFAOYSA-N
XLogP-0.22
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-(2-hydroxyethyl)-1,1-dioxothiane-4-sulfonamide
CID 62086021
3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
CID 62084238
ethyl 2-[ethyl(ethylsulfamoyl)amino]acetate
CID 115638420
ethyl 2-(1,1-dioxothian-4-yl)oxyacetate
CID 166884865
3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid
CID 62827612
2-[butan-2-yl-(1,1-dioxothian-4-yl)sulfonylamino]acetic acid
CID 62083696
ethyl 2-[oxan-4-ylsulfonyl(propan-2-yl)amino]acetate
CID 62047555
3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide
CID 63287722
ethyl 2-[2-methylpropyl(sulfamoyl)amino]acetate
CID 112685988
2-[(1,1-dioxothiolan-3-yl)-(2-ethoxy-2-oxoethyl)sulfonylamino]acetic acid
CID 61456599
2-[cyclopentylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide
CID 105361603
N-(3-aminopropyl)-N-ethylcyclopropanesulfonamide
CID 64554481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate (CID 62085138) is ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate?
The InChIKey is QFPYRJAWLWOHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S2/c1-3-12(9-11(13)18-4-2)20(16,17)10-5-7-19(14,15)8-6-10/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate?
ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate has a molecular weight of 327.42 g/mol, XLogP of -0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 62085138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).