(3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone

C20H21Cl3N2O3S — CID 58211317

IUPAC(3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCC1(C)CCCN(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)n2)C1
InChIInChI=1S/C20H21Cl3N2O3S/c1-20(2)7-4-8-25(12-20)19(26)17-6-3-5-13(24-17)11-29(27,28)18-10-15(22)14(21)9-16(18)23/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
InChIKeyHBTIXEYNKGZPOK-UHFFFAOYSA-N
MW475.83 g/mol
LogP5.28
Rot. Bonds4

About (3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone

(3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58211317) has the molecular formula C20H21Cl3N2O3S and a molecular weight of 475.83 g/mol. Its IUPAC name is (3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58211317
Molecular FormulaC20H21Cl3N2O3S
Molecular Weight475.83 g/mol
Exact Mass474.03
IUPAC Name(3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCC1(C)CCCN(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)n2)C1
InChIInChI=1S/C20H21Cl3N2O3S/c1-20(2)7-4-8-25(12-20)19(26)17-6-3-5-13(24-17)11-29(27,28)18-10-15(22)14(21)9-16(18)23/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3
InChIKeyHBTIXEYNKGZPOK-UHFFFAOYSA-N
XLogP5.28
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.83
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone (CID 58211317) is (3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone is CC1(C)CCCN(C(=O)c2cccc(CS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)n2)C1.
What is the InChIKey of (3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is HBTIXEYNKGZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3N2O3S/c1-20(2)7-4-8-25(12-20)19(26)17-6-3-5-13(24-17)11-29(27,28)18-10-15(22)14(21)9-16(18)23/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3.
What are the key properties of (3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone?
(3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 475.83 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).