methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate

C14H20N2O7S3 — CID 71809152

IUPACmethyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCNC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)c2ccsc2C(=O)OC)CC1
InChIInChI=1S/C14H20N2O7S3/c1-15-12(17)9-25(19,20)10-3-6-16(7-4-10)26(21,22)11-5-8-24-13(11)14(18)23-2/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,15,17)
InChIKeyCCFJBBKKGGGSCI-UHFFFAOYSA-N
MW424.52 g/mol
LogP-0.15
Rot. Bonds6

About methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 71809152) has the molecular formula C14H20N2O7S3 and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID71809152
Molecular FormulaC14H20N2O7S3
Molecular Weight424.52 g/mol
Exact Mass424.04
IUPAC Namemethyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCNC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)c2ccsc2C(=O)OC)CC1
InChIInChI=1S/C14H20N2O7S3/c1-15-12(17)9-25(19,20)10-3-6-16(7-4-10)26(21,22)11-5-8-24-13(11)14(18)23-2/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,15,17)
InChIKeyCCFJBBKKGGGSCI-UHFFFAOYSA-N
XLogP-0.15
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592852
2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592837
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 16813267
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122334493
methyl 3-[4-(4-ethoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 3796308

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 71809152) is methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate is CNC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)c2ccsc2C(=O)OC)CC1.
What is the InChIKey of methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is CCFJBBKKGGGSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O7S3/c1-15-12(17)9-25(19,20)10-3-6-16(7-4-10)26(21,22)11-5-8-24-13(11)14(18)23-2/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,15,17).
What are the key properties of methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 424.52 g/mol, XLogP of -0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 71809152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).