(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide

C20H21ClN2O3S — CID 10111883

IUPAC(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ccccn2)cc1Cl
InChIInChI=1S/C20H21ClN2O3S/c1-27(25,26)18-10-9-15(13-17(18)21)16(12-14-6-2-3-7-14)20(24)23-19-8-4-5-11-22-19/h4-5,8-14H,2-3,6-7H2,1H3,(H,22,23,24)/b16-12+
InChIKeyOYDGJORZWPQIQE-FOWTUZBSSA-N
MW404.92 g/mol
LogP4.35
Rot. Bonds5

About (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide

(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide (PubChem CID 10111883) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide
PubChem CID10111883
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ccccn2)cc1Cl
InChIInChI=1S/C20H21ClN2O3S/c1-27(25,26)18-10-9-15(13-17(18)21)16(12-14-6-2-3-7-14)20(24)23-19-8-4-5-11-22-19/h4-5,8-14H,2-3,6-7H2,1H3,(H,22,23,24)/b16-12+
InChIKeyOYDGJORZWPQIQE-FOWTUZBSSA-N
XLogP4.35
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide (CID 10111883) is (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)C(=O)Nc2ccccn2)cc1Cl.
What is the InChIKey of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide?
The InChIKey is OYDGJORZWPQIQE-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-27(25,26)18-10-9-15(13-17(18)21)16(12-14-6-2-3-7-14)20(24)23-19-8-4-5-11-22-19/h4-5,8-14H,2-3,6-7H2,1H3,(H,22,23,24)/b16-12+.
What are the key properties of (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide?
(E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide has a molecular weight of 404.92 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 10111883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).