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

C23H30N2O3S — CID 58210589

IUPAC[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone
SMILESCCCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2ccc(C)cc2C)n1
InChIInChI=1S/C23H30N2O3S/c1-4-8-20-10-5-6-14-25(20)23(26)21-11-7-9-19(24-21)16-29(27,28)22-13-12-17(2)15-18(22)3/h7,9,11-13,15,20H,4-6,8,10,14,16H2,1-3H3
InChIKeyQVKDKSCWRAZHLJ-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.47
Rot. Bonds6

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

[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone (PubChem CID 58210589) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone
PubChem CID58210589
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone
SMILESCCCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2ccc(C)cc2C)n1
InChIInChI=1S/C23H30N2O3S/c1-4-8-20-10-5-6-14-25(20)23(26)21-11-7-9-19(24-21)16-29(27,28)22-13-12-17(2)15-18(22)3/h7,9,11-13,15,20H,4-6,8,10,14,16H2,1-3H3
InChIKeyQVKDKSCWRAZHLJ-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
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-propylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone (CID 58210589) is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone is CCCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2ccc(C)cc2C)n1.
What is the InChIKey of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone?
The InChIKey is QVKDKSCWRAZHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-8-20-10-5-6-14-25(20)23(26)21-11-7-9-19(24-21)16-29(27,28)22-13-12-17(2)15-18(22)3/h7,9,11-13,15,20H,4-6,8,10,14,16H2,1-3H3.
What are the key properties of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone?
[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone has a molecular weight of 414.57 g/mol, XLogP of 4.47, 6 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-propylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).