(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

C14H16N2O4S — CID 81120949

IUPAC(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESN#CCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H16N2O4S/c15-8-7-11-3-5-13(6-4-11)21(19,20)16-9-1-2-12(10-16)14(17)18/h3-6,12H,1-2,7,9-10H2,(H,17,18)/t12-/m0/s1
InChIKeyMSYMRPAZNAYRNQ-LBPRGKRZSA-N
MW308.36 g/mol
LogP1.24
Rot. Bonds4

About (3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 81120949) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID81120949
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESN#CCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C14H16N2O4S/c15-8-7-11-3-5-13(6-4-11)21(19,20)16-9-1-2-12(10-16)14(17)18/h3-6,12H,1-2,7,9-10H2,(H,17,18)/t12-/m0/s1
InChIKeyMSYMRPAZNAYRNQ-LBPRGKRZSA-N
XLogP1.24
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71649595
(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9261324
1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 23607546
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186274
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 79185889
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 81120949) is (3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is N#CCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is MSYMRPAZNAYRNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-8-7-11-3-5-13(6-4-11)21(19,20)16-9-1-2-12(10-16)14(17)18/h3-6,12H,1-2,7,9-10H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
(3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(cyanomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 81120949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).