(5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone

C21H23Cl3N2O3S — CID 58210817

IUPAC(5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)n2)C1
InChIInChI=1S/C21H23Cl3N2O3S/c1-3-14-8-7-13(2)26(11-14)21(27)19-6-4-5-15(25-19)12-30(28,29)20-10-17(23)16(22)9-18(20)24/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3
InChIKeyRVQFHMLDFNJVIC-UHFFFAOYSA-N
MW489.85 g/mol
LogP5.67
Rot. Bonds5

About (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone

(5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58210817) has the molecular formula C21H23Cl3N2O3S and a molecular weight of 489.85 g/mol. Its IUPAC name is (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58210817
Molecular FormulaC21H23Cl3N2O3S
Molecular Weight489.85 g/mol
Exact Mass488.05
IUPAC Name(5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)n2)C1
InChIInChI=1S/C21H23Cl3N2O3S/c1-3-14-8-7-13(2)26(11-14)21(27)19-6-4-5-15(25-19)12-30(28,29)20-10-17(23)16(22)9-18(20)24/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3
InChIKeyRVQFHMLDFNJVIC-UHFFFAOYSA-N
XLogP5.67
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.85
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone (CID 58210817) is (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone is CCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)n2)C1.
What is the InChIKey of (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is RVQFHMLDFNJVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N2O3S/c1-3-14-8-7-13(2)26(11-14)21(27)19-6-4-5-15(25-19)12-30(28,29)20-10-17(23)16(22)9-18(20)24/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3.
What are the key properties of (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
(5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 489.85 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58210817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).