[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

C26H28N2O3S — CID 58210682

IUPAC[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c(C)c1
InChIInChI=1S/C26H28N2O3S/c1-19-11-12-25(20(2)17-19)32(30,31)18-23-9-6-10-24(27-23)26(29)28-15-13-22(14-16-28)21-7-4-3-5-8-21/h3-12,17,22H,13-16,18H2,1-2H3
InChIKeyWJUCKYQSMGKEPL-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.69
Rot. Bonds5

About [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone

[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 58210682) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID58210682
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c(C)c1
InChIInChI=1S/C26H28N2O3S/c1-19-11-12-25(20(2)17-19)32(30,31)18-23-9-6-10-24(27-23)26(29)28-15-13-22(14-16-28)21-7-4-3-5-8-21/h3-12,17,22H,13-16,18H2,1-2H3
InChIKeyWJUCKYQSMGKEPL-UHFFFAOYSA-N
XLogP4.69
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone (CID 58210682) is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(c4ccccc4)CC3)n2)c(C)c1.
What is the InChIKey of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is WJUCKYQSMGKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-19-11-12-25(20(2)17-19)32(30,31)18-23-9-6-10-24(27-23)26(29)28-15-13-22(14-16-28)21-7-4-3-5-8-21/h3-12,17,22H,13-16,18H2,1-2H3.
What are the key properties of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone?
[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 448.59 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).