methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

C17H19NO4S2 — CID 39698835

IUPACmethyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C17H19NO4S2/c1-22-17(19)16-15(9-12-23-16)24(20,21)18-10-7-14(8-11-18)13-5-3-2-4-6-13/h2-6,9,12,14H,7-8,10-11H2,1H3
InChIKeyZVSIEGXZHKWSAE-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.10
Rot. Bonds4

About methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (PubChem CID 39698835) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
PubChem CID39698835
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Namemethyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C17H19NO4S2/c1-22-17(19)16-15(9-12-23-16)24(20,21)18-10-7-14(8-11-18)13-5-3-2-4-6-13/h2-6,9,12,14H,7-8,10-11H2,1H3
InChIKeyZVSIEGXZHKWSAE-UHFFFAOYSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120767141
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 71809152
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 16813267
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 104975164
methyl 3-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18209328
methyl 3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122334493

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (CID 39698835) is methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is ZVSIEGXZHKWSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-22-17(19)16-15(9-12-23-16)24(20,21)18-10-7-14(8-11-18)13-5-3-2-4-6-13/h2-6,9,12,14H,7-8,10-11H2,1H3.
What are the key properties of methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 39698835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).