methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate

C15H20N2O4S — CID 6449665

IUPACmethyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)/N=C(\C)N2CCCCC2)cc1
InChIInChI=1S/C15H20N2O4S/c1-12(17-10-4-3-5-11-17)16-22(19,20)14-8-6-13(7-9-14)15(18)21-2/h6-9H,3-5,10-11H2,1-2H3/b16-12+
InChIKeyNAHJOQHSOOHJGH-FOWTUZBSSA-N
MW324.40 g/mol
LogP2.07
Rot. Bonds3

About methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate

methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate (PubChem CID 6449665) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate
PubChem CID6449665
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namemethyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)/N=C(\C)N2CCCCC2)cc1
InChIInChI=1S/C15H20N2O4S/c1-12(17-10-4-3-5-11-17)16-22(19,20)14-8-6-13(7-9-14)15(18)21-2/h6-9H,3-5,10-11H2,1-2H3/b16-12+
InChIKeyNAHJOQHSOOHJGH-FOWTUZBSSA-N
XLogP2.07
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
(1Z)-2-fluoro-N-(4-methoxycarbonylphenyl)sulfonylethanimidate
CID 172539620
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
CID 43069472
methyl 4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzoate
CID 36801576
methyl 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 26526871
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate
CID 6510241
methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate
CID 108958865
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate?
The IUPAC name of methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate (CID 6449665) is methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate?
The canonical SMILES for methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)/N=C(\C)N2CCCCC2)cc1.
What is the InChIKey of methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate?
The InChIKey is NAHJOQHSOOHJGH-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-12(17-10-4-3-5-11-17)16-22(19,20)14-8-6-13(7-9-14)15(18)21-2/h6-9H,3-5,10-11H2,1-2H3/b16-12+.
What are the key properties of methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate?
methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate has a molecular weight of 324.40 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-1-piperidin-1-ylethylideneamino]sulfonylbenzoate is sourced from PubChem (CID 6449665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).