1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine

C25H34FN3O4S — CID 11511522

IUPAC1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCN(Cc4ccc(F)cc4)CC3)CC2)c1
InChIInChI=1S/C25H34FN3O4S/c1-32-23-7-8-24(33-2)25(17-23)34(30,31)29-11-9-21(10-12-29)19-28-15-13-27(14-16-28)18-20-3-5-22(26)6-4-20/h3-8,17,21H,9-16,18-19H2,1-2H3
InChIKeyNYKKCFFCPZTCGP-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.06
Rot. Bonds8

About 1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine

1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine (PubChem CID 11511522) has the molecular formula C25H34FN3O4S and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine
PubChem CID11511522
Molecular FormulaC25H34FN3O4S
Molecular Weight491.63 g/mol
Exact Mass491.23
IUPAC Name1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCN(Cc4ccc(F)cc4)CC3)CC2)c1
InChIInChI=1S/C25H34FN3O4S/c1-32-23-7-8-24(33-2)25(17-23)34(30,31)29-11-9-21(10-12-29)19-28-15-13-27(14-16-28)18-20-3-5-22(26)6-4-20/h3-8,17,21H,9-16,18-19H2,1-2H3
InChIKeyNYKKCFFCPZTCGP-UHFFFAOYSA-N
XLogP3.06
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine (CID 11511522) is 1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine is COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCN(Cc4ccc(F)cc4)CC3)CC2)c1.
What is the InChIKey of 1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine?
The InChIKey is NYKKCFFCPZTCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4S/c1-32-23-7-8-24(33-2)25(17-23)34(30,31)29-11-9-21(10-12-29)19-28-15-13-27(14-16-28)18-20-3-5-22(26)6-4-20/h3-8,17,21H,9-16,18-19H2,1-2H3.
What are the key properties of 1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine?
1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine has a molecular weight of 491.63 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 11511522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).