ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate

C12H23N3O4S2 — CID 63341432

IUPACethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C12H23N3O4S2/c1-4-19-10(16)9-21(17,18)15-7-5-14(6-8-15)12(2,3)11(13)20/h4-9H2,1-3H3,(H2,13,20)
InChIKeyOGFWXOYZIOGYBA-UHFFFAOYSA-N
MW337.47 g/mol
LogP-0.44
Rot. Bonds6

About ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate

ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate (PubChem CID 63341432) has the molecular formula C12H23N3O4S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate
PubChem CID63341432
Molecular FormulaC12H23N3O4S2
Molecular Weight337.47 g/mol
Exact Mass337.11
IUPAC Nameethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C12H23N3O4S2/c1-4-19-10(16)9-21(17,18)15-7-5-14(6-8-15)12(2,3)11(13)20/h4-9H2,1-3H3,(H2,13,20)
InChIKeyOGFWXOYZIOGYBA-UHFFFAOYSA-N
XLogP-0.44
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
CID 63342038
ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoate
CID 63342443
1-(2-ethoxy-2-oxoethyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 55177374
ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]sulfonylacetate
CID 55202346
ethyl 2-(3,4-dihydroxypyrrolidin-1-yl)sulfonylacetate
CID 106672320
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-[4-(1-cyanopropyl)piperazin-1-yl]sulfonylacetate
CID 63341219
ethyl 2-(3-hydroxypyrrolidin-1-yl)sulfonylacetate
CID 62917298
ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate
CID 55135460
ethyl 2-[4-(1-cyanobutyl)piperazin-1-yl]sulfonylacetate
CID 63341049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate (CID 63341432) is ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)N1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate?
The InChIKey is OGFWXOYZIOGYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S2/c1-4-19-10(16)9-21(17,18)15-7-5-14(6-8-15)12(2,3)11(13)20/h4-9H2,1-3H3,(H2,13,20).
What are the key properties of ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate?
ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate has a molecular weight of 337.47 g/mol, XLogP of -0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]sulfonylacetate is sourced from PubChem (CID 63341432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).