2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C22H34N2O3S — CID 162666488

IUPAC2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H34N2O3S/c1-17(21(25)23-13-5-6-14-23)18-11-15-24(16-12-18)28(26,27)20-9-7-19(8-10-20)22(2,3)4/h7-10,17-18H,5-6,11-16H2,1-4H3
InChIKeyKWYSVPXXEMIURZ-UHFFFAOYSA-N
MW406.59 g/mol
LogP3.64
Rot. Bonds4

About 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one

2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 162666488) has the molecular formula C22H34N2O3S and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID162666488
Molecular FormulaC22H34N2O3S
Molecular Weight406.59 g/mol
Exact Mass406.23
IUPAC Name2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H34N2O3S/c1-17(21(25)23-13-5-6-14-23)18-11-15-24(16-12-18)28(26,27)20-9-7-19(8-10-20)22(2,3)4/h7-10,17-18H,5-6,11-16H2,1-4H3
InChIKeyKWYSVPXXEMIURZ-UHFFFAOYSA-N
XLogP3.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 162666488) is 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KWYSVPXXEMIURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3S/c1-17(21(25)23-13-5-6-14-23)18-11-15-24(16-12-18)28(26,27)20-9-7-19(8-10-20)22(2,3)4/h7-10,17-18H,5-6,11-16H2,1-4H3.
What are the key properties of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 406.59 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 162666488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).