methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate

C14H16N2O4S — CID 79031900

IUPACmethyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C14H16N2O4S/c1-20-14(17)12-3-2-8-16(10-12)21(18,19)13-6-4-11(9-15)5-7-13/h4-7,12H,2-3,8,10H2,1H3/t12-/m0/s1
InChIKeyJBJPPKQVVMCGQP-LBPRGKRZSA-N
MW308.36 g/mol
LogP1.13
Rot. Bonds3

About methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate

methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 79031900) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID79031900
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C14H16N2O4S/c1-20-14(17)12-3-2-8-16(10-12)21(18,19)13-6-4-11(9-15)5-7-13/h4-7,12H,2-3,8,10H2,1H3/t12-/m0/s1
InChIKeyJBJPPKQVVMCGQP-LBPRGKRZSA-N
XLogP1.13
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
N-(4-cyanophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43889711
N-(2-aminoethyl)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971084
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40899596
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100
methyl 1-[(2-cyano-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 106545929

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate (CID 79031900) is methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is JBJPPKQVVMCGQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-14(17)12-3-2-8-16(10-12)21(18,19)13-6-4-11(9-15)5-7-13/h4-7,12H,2-3,8,10H2,1H3/t12-/m0/s1.
What are the key properties of methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate?
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 79031900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).