methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate

C16H19NO4S — CID 121187239

IUPACmethyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(=C3CC3)CC2)cc1
InChIInChI=1S/C16H19NO4S/c1-21-16(18)14-4-6-15(7-5-14)22(19,20)17-10-8-13(9-11-17)12-2-3-12/h4-7H,2-3,8-11H2,1H3
InChIKeyVUESEJPRGJNCSW-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.35
Rot. Bonds3

About methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate

methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate (PubChem CID 121187239) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
PubChem CID121187239
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namemethyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(=C3CC3)CC2)cc1
InChIInChI=1S/C16H19NO4S/c1-21-16(18)14-4-6-15(7-5-14)22(19,20)17-10-8-13(9-11-17)12-2-3-12/h4-7H,2-3,8-11H2,1H3
InChIKeyVUESEJPRGJNCSW-UHFFFAOYSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
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CID 126855619
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
methyl 4-[(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]benzoate
CID 126853476
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate (CID 121187239) is methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(=C3CC3)CC2)cc1.
What is the InChIKey of methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate?
The InChIKey is VUESEJPRGJNCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-21-16(18)14-4-6-15(7-5-14)22(19,20)17-10-8-13(9-11-17)12-2-3-12/h4-7H,2-3,8-11H2,1H3.
What are the key properties of methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate?
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate has a molecular weight of 321.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 121187239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).