(2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide

C18H22ClN3O3S — CID 170718687

IUPAC(2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)NC/C=C/S(C)(=O)=O)[C@H](c2cccc(C#N)c2Cl)C1
InChIInChI=1S/C18H22ClN3O3S/c1-13-7-9-22(18(23)21-8-4-10-26(2,24)25)16(11-13)15-6-3-5-14(12-20)17(15)19/h3-6,10,13,16H,7-9,11H2,1-2H3,(H,21,23)/b10-4+/t13-,16+/m1/s1
InChIKeyRPVCRGTTWPSSDM-GIAHKFDQSA-N
MW395.91 g/mol
LogP3.25
Rot. Bonds4

About (2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide

(2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide (PubChem CID 170718687) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is (2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
PubChem CID170718687
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name(2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)NC/C=C/S(C)(=O)=O)[C@H](c2cccc(C#N)c2Cl)C1
InChIInChI=1S/C18H22ClN3O3S/c1-13-7-9-22(18(23)21-8-4-10-26(2,24)25)16(11-13)15-6-3-5-14(12-20)17(15)19/h3-6,10,13,16H,7-9,11H2,1-2H3,(H,21,23)/b10-4+/t13-,16+/m1/s1
InChIKeyRPVCRGTTWPSSDM-GIAHKFDQSA-N
XLogP3.25
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
The IUPAC name of (2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide (CID 170718687) is (2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
The canonical SMILES for (2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide is C[C@@H]1CCN(C(=O)NC/C=C/S(C)(=O)=O)[C@H](c2cccc(C#N)c2Cl)C1.
What is the InChIKey of (2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
The InChIKey is RPVCRGTTWPSSDM-GIAHKFDQSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-13-7-9-22(18(23)21-8-4-10-26(2,24)25)16(11-13)15-6-3-5-14(12-20)17(15)19/h3-6,10,13,16H,7-9,11H2,1-2H3,(H,21,23)/b10-4+/t13-,16+/m1/s1.
What are the key properties of (2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
(2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide has a molecular weight of 395.91 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(2-chloro-3-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide is sourced from PubChem (CID 170718687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).