2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine

C21H28N2O2S — CID 68554867

IUPAC2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine
SMILESCc1cccnc1C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H28N2O2S/c1-16-6-5-13-22-20(16)17-11-14-23(15-12-17)26(24,25)19-9-7-18(8-10-19)21(2,3)4/h5-10,13,17H,11-12,14-15H2,1-4H3
InChIKeyUJONPOZRWNYXHY-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.26
Rot. Bonds3

About 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine

2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine (PubChem CID 68554867) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine
PubChem CID68554867
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine
SMILESCc1cccnc1C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H28N2O2S/c1-16-6-5-13-22-20(16)17-11-14-23(15-12-17)26(24,25)19-9-7-18(8-10-19)21(2,3)4/h5-10,13,17H,11-12,14-15H2,1-4H3
InChIKeyUJONPOZRWNYXHY-UHFFFAOYSA-N
XLogP4.26
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine?
The IUPAC name of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine (CID 68554867) is 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine is Cc1cccnc1C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine?
The InChIKey is UJONPOZRWNYXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-16-6-5-13-22-20(16)17-11-14-23(15-12-17)26(24,25)19-9-7-18(8-10-19)21(2,3)4/h5-10,13,17H,11-12,14-15H2,1-4H3.
What are the key properties of 2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine?
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylpyridine has a molecular weight of 372.53 g/mol, XLogP of 4.26, 3 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]-3-methylpyridine is sourced from PubChem (CID 68554867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).