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

C23H30N2O3S — CID 58210685

IUPAC[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
SMILESCCCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(C)cccc3C)n2)CC1
InChIInChI=1S/C23H30N2O3S/c1-4-7-19-12-14-25(15-13-19)23(26)21-11-6-10-20(24-21)16-29(27,28)22-17(2)8-5-9-18(22)3/h5-6,8-11,19H,4,7,12-16H2,1-3H3
InChIKeyXFPXODAKFIJFHM-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.32
Rot. Bonds6

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

[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone (PubChem CID 58210685) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
PubChem CID58210685
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
SMILESCCCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(C)cccc3C)n2)CC1
InChIInChI=1S/C23H30N2O3S/c1-4-7-19-12-14-25(15-13-19)23(26)21-11-6-10-20(24-21)16-29(27,28)22-17(2)8-5-9-18(22)3/h5-6,8-11,19H,4,7,12-16H2,1-3H3
InChIKeyXFPXODAKFIJFHM-UHFFFAOYSA-N
XLogP4.32
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone (CID 58210685) is [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone is CCCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(C)cccc3C)n2)CC1.
What is the InChIKey of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
The InChIKey is XFPXODAKFIJFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-7-19-12-14-25(15-13-19)23(26)21-11-6-10-20(24-21)16-29(27,28)22-17(2)8-5-9-18(22)3/h5-6,8-11,19H,4,7,12-16H2,1-3H3.
What are the key properties of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone has a molecular weight of 414.57 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).