2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone

C25H36N2O4S — CID 55780972

IUPAC2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(CC(=O)N4CCCC4)CC3)CCCC2)c1
InChIInChI=1S/C25H36N2O4S/c1-19-7-8-20(2)22(17-19)32(30,31)25(11-3-4-12-25)24(29)27-15-9-21(10-16-27)18-23(28)26-13-5-6-14-26/h7-8,17,21H,3-6,9-16,18H2,1-2H3
InChIKeyXVRRGJDBMVKDMM-UHFFFAOYSA-N
MW460.64 g/mol
LogP3.64
Rot. Bonds5

About 2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone

2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 55780972) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
PubChem CID55780972
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(CC(=O)N4CCCC4)CC3)CCCC2)c1
InChIInChI=1S/C25H36N2O4S/c1-19-7-8-20(2)22(17-19)32(30,31)25(11-3-4-12-25)24(29)27-15-9-21(10-16-27)18-23(28)26-13-5-6-14-26/h7-8,17,21H,3-6,9-16,18H2,1-2H3
InChIKeyXVRRGJDBMVKDMM-UHFFFAOYSA-N
XLogP3.64
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone (CID 55780972) is 2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(CC(=O)N4CCCC4)CC3)CCCC2)c1.
What is the InChIKey of 2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XVRRGJDBMVKDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-19-7-8-20(2)22(17-19)32(30,31)25(11-3-4-12-25)24(29)27-15-9-21(10-16-27)18-23(28)26-13-5-6-14-26/h7-8,17,21H,3-6,9-16,18H2,1-2H3.
What are the key properties of 2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?
2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 460.64 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 55780972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).