[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone

C46H60N4O6S2 — CID 123246580

IUPAC[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3ccc(C)cc3C)n2)C1.CCCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccc(C)cc3C)n2)CC1
InChIInChI=1S/2C23H30N2O3S/c1-5-19-11-10-18(4)25(14-19)23(26)21-8-6-7-20(24-21)15-29(27,28)22-12-9-16(2)13-17(22)3;1-4-6-19-11-13-25(14-12-19)23(26)21-8-5-7-20(24-21)16-29(27,28)22-10-9-17(2)15-18(22)3/h6-9,12-13,18-19H,5,10-11,14-15H2,1-4H3;5,7-10,15,19H,4,6,11-14,16H2,1-3H3
InChIKeyDKMQYISTGDOEDN-UHFFFAOYSA-N
MW829.14 g/mol
LogP8.65
Rot. Bonds11

About [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone

[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone (PubChem CID 123246580) has the molecular formula C46H60N4O6S2 and a molecular weight of 829.14 g/mol. Its IUPAC name is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
PubChem CID123246580
Molecular FormulaC46H60N4O6S2
Molecular Weight829.14 g/mol
Exact Mass828.40
IUPAC Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3ccc(C)cc3C)n2)C1.CCCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccc(C)cc3C)n2)CC1
InChIInChI=1S/2C23H30N2O3S/c1-5-19-11-10-18(4)25(14-19)23(26)21-8-6-7-20(24-21)15-29(27,28)22-12-9-16(2)13-17(22)3;1-4-6-19-11-13-25(14-12-19)23(26)21-8-5-7-20(24-21)16-29(27,28)22-10-9-17(2)15-18(22)3/h6-9,12-13,18-19H,5,10-11,14-15H2,1-4H3;5,7-10,15,19H,4,6,11-14,16H2,1-3H3
InChIKeyDKMQYISTGDOEDN-UHFFFAOYSA-N
XLogP8.65
TPSA134.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.14
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone (CID 123246580) is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone is CCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3ccc(C)cc3C)n2)C1.CCCC1CCN(C(=O)c2cccc(CS(=O)(=O)c3ccc(C)cc3C)n2)CC1.
What is the InChIKey of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
The InChIKey is DKMQYISTGDOEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H30N2O3S/c1-5-19-11-10-18(4)25(14-19)23(26)21-8-6-7-20(24-21)15-29(27,28)22-12-9-16(2)13-17(22)3;1-4-6-19-11-13-25(14-12-19)23(26)21-8-5-7-20(24-21)16-29(27,28)22-10-9-17(2)15-18(22)3/h6-9,12-13,18-19H,5,10-11,14-15H2,1-4H3;5,7-10,15,19H,4,6,11-14,16H2,1-3H3.
What are the key properties of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone?
[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone has a molecular weight of 829.14 g/mol, XLogP of 8.65, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-propylpiperidin-1-yl)methanone is sourced from PubChem (CID 123246580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).