1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C14H15ClN2O4S — CID 122106021

IUPAC1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C14H15ClN2O4S/c1-9-4-11(14(18)19)8-17(7-9)22(20,21)13-5-10(6-16)2-3-12(13)15/h2-3,5,9,11H,4,7-8H2,1H3,(H,18,19)
InChIKeyXVIQNTWUFIBKJY-UHFFFAOYSA-N
MW342.80 g/mol
LogP1.94
Rot. Bonds3

About 1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106021) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is 1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122106021
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C14H15ClN2O4S/c1-9-4-11(14(18)19)8-17(7-9)22(20,21)13-5-10(6-16)2-3-12(13)15/h2-3,5,9,11H,4,7-8H2,1H3,(H,18,19)
InChIKeyXVIQNTWUFIBKJY-UHFFFAOYSA-N
XLogP1.94
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106120
1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806
1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 80696515
4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
CID 102932848
1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105847
(4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 80704459
1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105975
1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105869
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80698228

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122106021) is 1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is XVIQNTWUFIBKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-9-4-11(14(18)19)8-17(7-9)22(20,21)13-5-10(6-16)2-3-12(13)15/h2-3,5,9,11H,4,7-8H2,1H3,(H,18,19).
What are the key properties of 1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 342.80 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).