1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid

C14H16N2O4S — CID 114422134

IUPAC1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccccc2C#N)C(C(=O)O)C1
InChIInChI=1S/C14H16N2O4S/c1-10-6-7-16(12(8-10)14(17)18)21(19,20)13-5-3-2-4-11(13)9-15/h2-5,10,12H,6-8H2,1H3,(H,17,18)
InChIKeyRBLCXZCLFLODIM-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.43
Rot. Bonds3

About 1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid

1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid (PubChem CID 114422134) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
PubChem CID114422134
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccccc2C#N)C(C(=O)O)C1
InChIInChI=1S/C14H16N2O4S/c1-10-6-7-16(12(8-10)14(17)18)21(19,20)13-5-3-2-4-11(13)9-15/h2-5,10,12H,6-8H2,1H3,(H,17,18)
InChIKeyRBLCXZCLFLODIM-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethylpiperidin-1-yl)sulfonylbenzonitrile
CID 62330010
1-(2-cyanophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742375
4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980391
2-(2-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 3523290
2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile
CID 161452470
1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422133
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422145
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
4-methyl-1-(methylsulfamoyl)piperidine-2-carboxylic acid
CID 114807134
2-(2-aminoazepan-1-yl)sulfonylbenzonitrile
CID 64560346
1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 106605662

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid (CID 114422134) is 1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid is CC1CCN(S(=O)(=O)c2ccccc2C#N)C(C(=O)O)C1.
What is the InChIKey of 1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The InChIKey is RBLCXZCLFLODIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10-6-7-16(12(8-10)14(17)18)21(19,20)13-5-3-2-4-11(13)9-15/h2-5,10,12H,6-8H2,1H3,(H,17,18).
What are the key properties of 1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114422134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).