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

C21H24Cl2N2O3S — CID 58210524

IUPAC[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CC(C)CC(C)C3)n2)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-13-7-14(2)11-25(10-13)21(26)19-6-4-5-16(24-19)12-29(27,28)20-9-17(22)15(3)8-18(20)23/h4-6,8-9,13-14H,7,10-12H2,1-3H3
InChIKeyIQRLOTARSXVWGK-UHFFFAOYSA-N
MW455.41 g/mol
LogP4.79
Rot. Bonds4

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

[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 58210524) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID58210524
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CC(C)CC(C)C3)n2)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-13-7-14(2)11-25(10-13)21(26)19-6-4-5-16(24-19)12-29(27,28)20-9-17(22)15(3)8-18(20)23/h4-6,8-9,13-14H,7,10-12H2,1-3H3
InChIKeyIQRLOTARSXVWGK-UHFFFAOYSA-N
XLogP4.79
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)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 [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 58210524) is [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone is Cc1cc(Cl)c(S(=O)(=O)Cc2cccc(C(=O)N3CC(C)CC(C)C3)n2)cc1Cl.
What is the InChIKey of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is IQRLOTARSXVWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-13-7-14(2)11-25(10-13)21(26)19-6-4-5-16(24-19)12-29(27,28)20-9-17(22)15(3)8-18(20)23/h4-6,8-9,13-14H,7,10-12H2,1-3H3.
What are the key properties of [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 455.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).