ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate

C9H16N2O5S — CID 55135460

IUPACethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H16N2O5S/c1-2-16-9(13)7-17(14,15)11-5-3-8(12)10-4-6-11/h2-7H2,1H3,(H,10,12)
InChIKeyWJIUTDIVEYVYII-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.30
Rot. Bonds4

About ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate

ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate (PubChem CID 55135460) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate
PubChem CID55135460
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Nameethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C9H16N2O5S/c1-2-16-9(13)7-17(14,15)11-5-3-8(12)10-4-6-11/h2-7H2,1H3,(H,10,12)
InChIKeyWJIUTDIVEYVYII-UHFFFAOYSA-N
XLogP-1.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate
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ethyl 2-(2-ethyl-3-oxopiperazin-1-yl)sulfonylacetate
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ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate
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1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
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ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate
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ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)acetate
CID 78931811
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 63125440
2-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]acetic acid
CID 79609171
ethyl 2-(3-hydroxypyrrolidin-1-yl)sulfonylacetate
CID 62917298
ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate
CID 63341432
1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 131963610
ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate
CID 55202346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate?
The IUPAC name of ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate (CID 55135460) is ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate.
What is the SMILES notation for ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate?
The canonical SMILES for ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate is CCOC(=O)CS(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate?
The InChIKey is WJIUTDIVEYVYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-2-16-9(13)7-17(14,15)11-5-3-8(12)10-4-6-11/h2-7H2,1H3,(H,10,12).
What are the key properties of ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate?
ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate has a molecular weight of 264.30 g/mol, XLogP of -1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate is sourced from PubChem (CID 55135460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).