methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate

C13H15N3O4S — CID 106545929

IUPACmethyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)c2cccnc2C#N)C1
InChIInChI=1S/C13H15N3O4S/c1-20-13(17)10-4-3-7-16(9-10)21(18,19)12-5-2-6-15-11(12)8-14/h2,5-6,10H,3-4,7,9H2,1H3
InChIKeyLBYFKXMYHBFYMS-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.53
Rot. Bonds3

About methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate

methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate (PubChem CID 106545929) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
PubChem CID106545929
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)c2cccnc2C#N)C1
InChIInChI=1S/C13H15N3O4S/c1-20-13(17)10-4-3-7-16(9-10)21(18,19)12-5-2-6-15-11(12)8-14/h2,5-6,10H,3-4,7,9H2,1H3
InChIKeyLBYFKXMYHBFYMS-UHFFFAOYSA-N
XLogP0.53
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(2-amino-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 115533411
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883
methyl (3S)-1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 115537508
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
3-(3,4-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106546645
ethyl 1-[(2-amino-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 65427988
3-(4-acetylpiperazin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106545073
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942
ethyl 1-quinolin-8-ylsulfonylpiperidine-3-carboxylate
CID 2917197
methyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-3-carboxylate
CID 78920725
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
3-(2-cyanopyrrolidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106595218

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate (CID 106545929) is methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate is COC(=O)C1CCCN(S(=O)(=O)c2cccnc2C#N)C1.
What is the InChIKey of methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate?
The InChIKey is LBYFKXMYHBFYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-20-13(17)10-4-3-7-16(9-10)21(18,19)12-5-2-6-15-11(12)8-14/h2,5-6,10H,3-4,7,9H2,1H3.
What are the key properties of methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate?
methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 106545929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).