[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C23H30N4O5S — CID 3236863

IUPAC[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCCC2C(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H30N4O5S/c1-31-18-9-10-20(32-2)21(17-18)33(29,30)27-12-6-4-7-19(27)23(28)26-15-13-25(14-16-26)22-8-3-5-11-24-22/h3,5,8-11,17,19H,4,6-7,12-16H2,1-2H3
InChIKeyKSRGTZBJRJNTQE-UHFFFAOYSA-N
MW474.58 g/mol
LogP1.99
Rot. Bonds6

About [1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 3236863) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is [1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID3236863
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCCC2C(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H30N4O5S/c1-31-18-9-10-20(32-2)21(17-18)33(29,30)27-12-6-4-7-19(27)23(28)26-15-13-25(14-16-26)22-8-3-5-11-24-22/h3,5,8-11,17,19H,4,6-7,12-16H2,1-2H3
InChIKeyKSRGTZBJRJNTQE-UHFFFAOYSA-N
XLogP1.99
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 3236863) is [1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is COc1ccc(OC)c(S(=O)(=O)N2CCCCC2C(=O)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of [1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is KSRGTZBJRJNTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-31-18-9-10-20(32-2)21(17-18)33(29,30)27-12-6-4-7-19(27)23(28)26-15-13-25(14-16-26)22-8-3-5-11-24-22/h3,5,8-11,17,19H,4,6-7,12-16H2,1-2H3.
What are the key properties of [1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 474.58 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 3236863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).