(2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide

C18H22ClN3O3S — CID 170718417

IUPAC(2S,4R)-2-(3-chloro-5-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](c2cc(Cl)cc(C#N)c2)C1
InChIInChI=1S/C18H22ClN3O3S/c1-13-4-6-22(18(23)21-5-3-7-26(2,24)25)17(8-13)15-9-14(12-20)10-16(19)11-15/h3,7,9-11,13,17H,4-6,8H2,1-2H3,(H,21,23)/b7-3+/t13-,17+/m1/s1
InChIKeyZAHPKWMEYLORDN-HEZPYMBLSA-N
MW395.91 g/mol
LogP3.25
Rot. Bonds4

About (2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide

(2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide (PubChem CID 170718417) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is (2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide
PubChem CID170718417
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name(2S,4R)-2-(3-chloro-5-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](c2cc(Cl)cc(C#N)c2)C1
InChIInChI=1S/C18H22ClN3O3S/c1-13-4-6-22(18(23)21-5-3-7-26(2,24)25)17(8-13)15-9-14(12-20)10-16(19)11-15/h3,7,9-11,13,17H,4-6,8H2,1-2H3,(H,21,23)/b7-3+/t13-,17+/m1/s1
InChIKeyZAHPKWMEYLORDN-HEZPYMBLSA-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-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
The IUPAC name of (2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide (CID 170718417) is (2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
The canonical SMILES for (2S,4R)-2-(3-chloro-5-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](c2cc(Cl)cc(C#N)c2)C1.
What is the InChIKey of (2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
The InChIKey is ZAHPKWMEYLORDN-HEZPYMBLSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-13-4-6-22(18(23)21-5-3-7-26(2,24)25)17(8-13)15-9-14(12-20)10-16(19)11-15/h3,7,9-11,13,17H,4-6,8H2,1-2H3,(H,21,23)/b7-3+/t13-,17+/m1/s1.
What are the key properties of (2S,4R)-2-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide?
(2S,4R)-2-(3-chloro-5-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-(3-chloro-5-cyanophenyl)-4-methyl-N-[(E)-3-methylsulfonylprop-2-enyl]piperidine-1-carboxamide is sourced from PubChem (CID 170718417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).