1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine

C25H36N4O4S — CID 17425757

IUPAC1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCOc1cc(CCC2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)CC2)cc(OC)c1
InChIInChI=1S/C25H36N4O4S/c1-27-12-14-29(15-13-27)34(30,31)24-6-7-25(26-19-24)28-10-8-20(9-11-28)4-5-21-16-22(32-2)18-23(17-21)33-3/h6-7,16-20H,4-5,8-15H2,1-3H3
InChIKeyPTEPMOFOIQZDDB-UHFFFAOYSA-N
MW488.65 g/mol
LogP2.88
Rot. Bonds8

About 1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine

1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine (PubChem CID 17425757) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is 1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
PubChem CID17425757
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCOc1cc(CCC2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)CC2)cc(OC)c1
InChIInChI=1S/C25H36N4O4S/c1-27-12-14-29(15-13-27)34(30,31)24-6-7-25(26-19-24)28-10-8-20(9-11-28)4-5-21-16-22(32-2)18-23(17-21)33-3/h6-7,16-20H,4-5,8-15H2,1-3H3
InChIKeyPTEPMOFOIQZDDB-UHFFFAOYSA-N
XLogP2.88
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24603108
1-methyl-4-[[6-[2-(2-phenylethyl)piperidin-1-yl]-3-pyridinyl]sulfonyl]piperazine
CID 133406857
2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine
CID 86879551
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56921805
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane
CID 133286681
1-[[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 139004098
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-N-phenylpyrrolidin-3-amine
CID 133301487
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperidine
CID 55476665
4-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]morpholine
CID 9311875
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-methylsulfanylazepane
CID 133395006
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 47017711
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]piperidin-4-yl]methanone
CID 26044255

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The IUPAC name of 1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine (CID 17425757) is 1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The canonical SMILES for 1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine is COc1cc(CCC2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)CC2)cc(OC)c1.
What is the InChIKey of 1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The InChIKey is PTEPMOFOIQZDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-27-12-14-29(15-13-27)34(30,31)24-6-7-25(26-19-24)28-10-8-20(9-11-28)4-5-21-16-22(32-2)18-23(17-21)33-3/h6-7,16-20H,4-5,8-15H2,1-3H3.
What are the key properties of 1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine has a molecular weight of 488.65 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine is sourced from PubChem (CID 17425757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).