(2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide

C21H30N2O3S — CID 170718565

IUPAC(2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide
SMILESCS(=O)(=O)/C=C/CNC(=O)N1CC[C@@H](C2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H30N2O3S/c1-27(25,26)15-7-13-22-21(24)23-14-12-19(17-8-5-6-9-17)16-20(23)18-10-3-2-4-11-18/h2-4,7,10-11,15,17,19-20H,5-6,8-9,12-14,16H2,1H3,(H,22,24)/b15-7+/t19-,20+/m1/s1
InChIKeyVVEQNTHWLYNRDK-XMRFPRLOSA-N
MW390.55 g/mol
LogP3.90
Rot. Bonds5

About (2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide

(2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide (PubChem CID 170718565) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is (2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide
PubChem CID170718565
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name(2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide
SMILESCS(=O)(=O)/C=C/CNC(=O)N1CC[C@@H](C2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H30N2O3S/c1-27(25,26)15-7-13-22-21(24)23-14-12-19(17-8-5-6-9-17)16-20(23)18-10-3-2-4-11-18/h2-4,7,10-11,15,17,19-20H,5-6,8-9,12-14,16H2,1H3,(H,22,24)/b15-7+/t19-,20+/m1/s1
InChIKeyVVEQNTHWLYNRDK-XMRFPRLOSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide?
The IUPAC name of (2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide (CID 170718565) is (2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide?
The canonical SMILES for (2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide is CS(=O)(=O)/C=C/CNC(=O)N1CC[C@@H](C2CCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of (2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide?
The InChIKey is VVEQNTHWLYNRDK-XMRFPRLOSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-27(25,26)15-7-13-22-21(24)23-14-12-19(17-8-5-6-9-17)16-20(23)18-10-3-2-4-11-18/h2-4,7,10-11,15,17,19-20H,5-6,8-9,12-14,16H2,1H3,(H,22,24)/b15-7+/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide?
(2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide has a molecular weight of 390.55 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-2-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 170718565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).