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

C26H28N2O3S — CID 58210710

IUPAC[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCCCC3c3ccccc3)n2)c(C)c1
InChIInChI=1S/C26H28N2O3S/c1-19-14-15-25(20(2)17-19)32(30,31)18-22-11-8-12-23(27-22)26(29)28-16-7-6-13-24(28)21-9-4-3-5-10-21/h3-5,8-12,14-15,17,24H,6-7,13,16,18H2,1-2H3
InChIKeyBMWRQMKMRUNXGZ-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.04
Rot. Bonds5

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

[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone (PubChem CID 58210710) 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]-(2-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
PubChem CID58210710
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCCCC3c3ccccc3)n2)c(C)c1
InChIInChI=1S/C26H28N2O3S/c1-19-14-15-25(20(2)17-19)32(30,31)18-22-11-8-12-23(27-22)26(29)28-16-7-6-13-24(28)21-9-4-3-5-10-21/h3-5,8-12,14-15,17,24H,6-7,13,16,18H2,1-2H3
InChIKeyBMWRQMKMRUNXGZ-UHFFFAOYSA-N
XLogP5.04
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.04
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]-(2-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone (CID 58210710) is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone is Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCCCC3c3ccccc3)n2)c(C)c1.
What is the InChIKey of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The InChIKey is BMWRQMKMRUNXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-19-14-15-25(20(2)17-19)32(30,31)18-22-11-8-12-23(27-22)26(29)28-16-7-6-13-24(28)21-9-4-3-5-10-21/h3-5,8-12,14-15,17,24H,6-7,13,16,18H2,1-2H3.
What are the key properties of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone has a molecular weight of 448.59 g/mol, XLogP of 5.04, 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]-(2-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).