1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C15H18N2O4S — CID 122105806

IUPAC1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1C#N
InChIInChI=1S/C15H18N2O4S/c1-10-6-12(15(18)19)9-17(8-10)22(20,21)14-5-3-4-11(2)13(14)7-16/h3-5,10,12H,6,8-9H2,1-2H3,(H,18,19)
InChIKeyHQESGMITVMQCJK-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.60
Rot. Bonds3

About 1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105806) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105806
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1cccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1C#N
InChIInChI=1S/C15H18N2O4S/c1-10-6-12(15(18)19)9-17(8-10)22(20,21)14-5-3-4-11(2)13(14)7-16/h3-5,10,12H,6,8-9H2,1-2H3,(H,18,19)
InChIKeyHQESGMITVMQCJK-UHFFFAOYSA-N
XLogP1.60
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106120
1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105869
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride
CID 120665467
3-[(2-cyano-3-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138045412
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105806) is 1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is Cc1cccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1C#N.
What is the InChIKey of 1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is HQESGMITVMQCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-10-6-12(15(18)19)9-17(8-10)22(20,21)14-5-3-4-11(2)13(14)7-16/h3-5,10,12H,6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).