(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C14H16N2O4S — CID 81126966

IUPAC(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H16N2O4S/c1-10-4-5-11(8-15)7-13(10)21(19,20)16-6-2-3-12(9-16)14(17)18/h4-5,7,12H,2-3,6,9H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyKYRJTRRNVAYWBW-GFCCVEGCSA-N
MW308.36 g/mol
LogP1.35
Rot. Bonds3

About (3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 81126966) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID81126966
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H16N2O4S/c1-10-4-5-11(8-15)7-13(10)21(19,20)16-6-2-3-12(9-16)14(17)18/h4-5,7,12H,2-3,6,9H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyKYRJTRRNVAYWBW-GFCCVEGCSA-N
XLogP1.35
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
3-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 124678146
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371
3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
3-(4-amino-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile;hydrochloride
CID 119984082
2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681783
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 45429250
1-(5-bromo-2-cyanophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122070287

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 81126966) is (3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is KYRJTRRNVAYWBW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10-4-5-11(8-15)7-13(10)21(19,20)16-6-2-3-12(9-16)14(17)18/h4-5,7,12H,2-3,6,9H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 81126966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).