methyl 1-benzylsulfonylpiperidine-4-carboxylate

C14H19NO4S — CID 646167

IUPACmethyl 1-benzylsulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)13-7-9-15(10-8-13)20(17,18)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyCYZXCZJHZQDDGM-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.40
Rot. Bonds4

About methyl 1-benzylsulfonylpiperidine-4-carboxylate

methyl 1-benzylsulfonylpiperidine-4-carboxylate (PubChem CID 646167) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 1-benzylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzylsulfonylpiperidine-4-carboxylate
PubChem CID646167
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 1-benzylsulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)13-7-9-15(10-8-13)20(17,18)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyCYZXCZJHZQDDGM-UHFFFAOYSA-N
XLogP1.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Benzylsulfonyl)piperidine-4-carboxylic acid
CID 16776857
Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
1-((E)-2-phenylethenesulfonyl)piperidine-4-carboxylic acid
CID 885509
1-Phenylmethanesulfonylpiperidine-3-carboxylic acid
CID 16773365
1-[(4-Ethylphenyl)sulfonyl]piperidine-4-carboxylic acid
CID 723331
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
Ethyl 1-(phenylsulfonyl)piperidine-4-carboxylate
CID 257103
Ethyl 1-(benzylsulfonyl)piperidine-3-carboxylate
CID 654124
Ethyl 1-benzylsulfonylpiperidine-4-carboxylate
CID 772060
Ethyl 1-[(4-chlorobenzyl)sulfonyl]-4-piperidinecarboxylate
CID 2228514
1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-4-carboxylic acid ethyl ester
CID 2975022
Methyl 1-((2-chlorobenzyl)sulfonyl)piperidine-4-carboxylate
CID 2988681

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzylsulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-benzylsulfonylpiperidine-4-carboxylate (CID 646167) is methyl 1-benzylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-benzylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-benzylsulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of methyl 1-benzylsulfonylpiperidine-4-carboxylate?
The InChIKey is CYZXCZJHZQDDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-14(16)13-7-9-15(10-8-13)20(17,18)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of methyl 1-benzylsulfonylpiperidine-4-carboxylate?
methyl 1-benzylsulfonylpiperidine-4-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 646167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).