methyl 4-piperidin-1-ylsulfonylbenzoate

C13H17NO4S — CID 1428549

IUPACmethyl 4-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H17NO4S/c1-18-13(15)11-5-7-12(8-6-11)19(16,17)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
InChIKeyMVAZFALZRCGBJG-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.65
Rot. Bonds3

About methyl 4-piperidin-1-ylsulfonylbenzoate

methyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 1428549) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID1428549
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 4-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H17NO4S/c1-18-13(15)11-5-7-12(8-6-11)19(16,17)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
InChIKeyMVAZFALZRCGBJG-UHFFFAOYSA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010048
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
ethyl 4-piperidin-1-ylsulfonylbenzoate
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methyl 4-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
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4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
N-methoxy-1-(4-piperidin-1-ylsulfonylphenyl)ethenamine
CID 57018806
methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate
CID 126855619

Frequently Asked Questions

What is the IUPAC name of methyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of methyl 4-piperidin-1-ylsulfonylbenzoate (CID 1428549) is methyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for methyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for methyl 4-piperidin-1-ylsulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of methyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is MVAZFALZRCGBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-13(15)11-5-7-12(8-6-11)19(16,17)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3.
What are the key properties of methyl 4-piperidin-1-ylsulfonylbenzoate?
methyl 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 283.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1428549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).