methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate

C11H16N2O4S2 — CID 104975164

IUPACmethyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN[C@H](C)C1
InChIInChI=1S/C11H16N2O4S2/c1-8-7-13(5-4-12-8)19(15,16)9-3-6-18-10(9)11(14)17-2/h3,6,8,12H,4-5,7H2,1-2H3/t8-/m1/s1
InChIKeyJGHYSKBAOZEXNE-MRVPVSSYSA-N
MW304.39 g/mol
LogP0.52
Rot. Bonds3

About methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 104975164) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID104975164
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Namemethyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN[C@H](C)C1
InChIInChI=1S/C11H16N2O4S2/c1-8-7-13(5-4-12-8)19(15,16)9-3-6-18-10(9)11(14)17-2/h3,6,8,12H,4-5,7H2,1-2H3/t8-/m1/s1
InChIKeyJGHYSKBAOZEXNE-MRVPVSSYSA-N
XLogP0.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate
CID 102681216
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237
methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18277675
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
(3R)-1-(3-methoxythiophen-2-yl)sulfonyl-3-methylpiperazine
CID 124619167
methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate
CID 3381473
(3S)-3-methyl-1-thiophen-2-ylsulfonylpiperazine
CID 66582369

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate (CID 104975164) is methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN[C@H](C)C1.
What is the InChIKey of methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is JGHYSKBAOZEXNE-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-8-7-13(5-4-12-8)19(15,16)9-3-6-18-10(9)11(14)17-2/h3,6,8,12H,4-5,7H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 104975164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).