(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C14H16N2O4S — CID 106831558

IUPAC(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)ccc1C#N
InChIInChI=1S/C14H16N2O4S/c1-10-7-13(5-4-11(10)8-15)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-/m0/s1
InChIKeyUPHWWVGNAXHQFL-LBPRGKRZSA-N
MW308.36 g/mol
LogP1.35
Rot. Bonds3

About (3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 106831558) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID106831558
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)ccc1C#N
InChIInChI=1S/C14H16N2O4S/c1-10-7-13(5-4-11(10)8-15)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-/m0/s1
InChIKeyUPHWWVGNAXHQFL-LBPRGKRZSA-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

methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 120660318
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
1-(5-bromo-2-cyanophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122070287
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120999026
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 81120949
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 23607546

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 106831558) is (3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1cc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)ccc1C#N.
What is the InChIKey of (3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is UPHWWVGNAXHQFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10-7-13(5-4-11(10)8-15)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-/m0/s1.
What are the key properties of (3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S)-1-(4-cyano-3-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 (3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 106831558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).